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» Compound Summary
Piperazine deriv. -
Compound Summary
(CID
453386
)
Table of Contents
Synonyms
Properties
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Compound Information
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Depositor-Supplied Synonyms:
(Total: 9)
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Piperazine deriv.
AIDS003268
AIDS-003268
5- or 6-Substituted Indole BHAP analogue 7
Piperazine, 1-[3-[(1-methylethyl)amino]-2-pyridinyl]-4-[(5-methyl-1H-indol-2-yl)carbonyl]-
136817-43-1
N-(5-Methyl-2-indolcarbonyl)-N'-(3-(isopropylamino)-2-pyridinyl)piperazine
N-[5-Methyl-2-indolcarbonyl]-N'-[3-(isopropylamino)-2-pyridinyl]piperazine
Piperazine, 1-(3-((1-methylethyl)amino)-2-pyridinyl)-4-((5-methyl-1H-indol-2-yl)carbonyl)-
Properties Computed from Structure:
Molecular Weight
377.48268 [g/mol]
Molecular Formula
C
22
H
27
N
5
O
XLogP3-AA
3.8
H-Bond Donor
2
H-Bond Acceptor
5
Rotatable Bond Count
4
Tautomer Count
2
Exact Mass
377.221561
MonoIsotopic Mass
377.221561
Topological Polar Surface Area
64.3
Heavy Atom Count
28
Formal Charge
0
Complexity
533
Isotope Atom Count
0
Defined Atom StereoCenter Count
0
Undefined Atom StereoCenter Count
0
Defined Bond StereoCenter Count
0
Undefined Bond StereoCenter Count
0
Covalently-Bonded Unit Count
1
Descriptors Computed from Structure:
IUPAC Name:
(5-methyl-1H-indol-2-yl)-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazin-
1-yl]methanone
Canonical SMILES:
CC1=CC2=C(C=C1)NC(=C2)C(=O)N3CCN(CC3)C4=C(C=CC=N4)NC(C)C
InChI:
InChI=1S/C22H27N5O/c1-15(2)24-19-5-4-8-23-21(19)26-9-11-27(12-10-26)22
(28)20-14-17-13-16(3)6-7-18(17)25-20/h4-8,13-15,24-25H,9-12H2,1-3H3
InChIKey:
VGHQVWZHPYJOES-UHFFFAOYSA-N
Compound Information:
CID
453386
Create Date: 2005-08-01
Similar Compounds:
318 Links
Similar Conformers:
18 Links
View Conformers
Substance Information:
Substances:
5 Links
Category:
[for same structure substances]
Biological Properties:
3 Links
BindingDB
(
1
)
SID
8032093
- External ID:
2294
DiscoveryGate
(
1
)
SID
10301138
- External ID:
453386
NIAID
(
1
)
SID
598978
- External ID:
003268
Journal Publishers:
1 Link
Thomson Pharma
(
1
)
SID
14954716
- External ID:
00655992
Toxicology:
1 Link
ChemIDplus
(
1
)
SID
10556802
- External ID:
136817431
ASN1
XML
SDF
2D
3D
2D
3D
Compound ID
453386
Molecular Weight
377.48268 [g/mol]
Molecular Formula
C
22
H
27
N
5
O
XLogP3-AA
3.8
H-Bond Donor
2
H-Bond Acceptor
5
Links
NLM Toxicology Link
Chemical Structure Search
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