[4-[4-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]phenyl]piperazin-1-yl]-phenylmethanone

C32H30N4O3 — CID 169281553

IUPAC[4-[4-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]phenyl]piperazin-1-yl]-phenylmethanone
SMILESCOc1ccc(-c2cc3cnc(-c4ccc(N5CCN(C(=O)c6ccccc6)CC5)cc4)cc3[nH]2)cc1OC
InChIInChI=1S/C32H30N4O3/c1-38-30-13-10-24(19-31(30)39-2)28-18-25-21-33-27(20-29(25)34-28)22-8-11-26(12-9-22)35-14-16-36(17-15-35)32(37)23-6-4-3-5-7-23/h3-13,18-21,34H,14-17H2,1-2H3
InChIKeyLLWAPZIZTQNFLO-UHFFFAOYSA-N
MW518.62 g/mol
LogP5.88
Rot. Bonds6

About [4-[4-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]phenyl]piperazin-1-yl]-phenylmethanone

[4-[4-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]phenyl]piperazin-1-yl]-phenylmethanone (PubChem CID 169281553) has the molecular formula C32H30N4O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is [4-[4-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]phenyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]phenyl]piperazin-1-yl]-phenylmethanone
PubChem CID169281553
Molecular FormulaC32H30N4O3
Molecular Weight518.62 g/mol
Exact Mass518.23
IUPAC Name[4-[4-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]phenyl]piperazin-1-yl]-phenylmethanone
SMILESCOc1ccc(-c2cc3cnc(-c4ccc(N5CCN(C(=O)c6ccccc6)CC5)cc4)cc3[nH]2)cc1OC
InChIInChI=1S/C32H30N4O3/c1-38-30-13-10-24(19-31(30)39-2)28-18-25-21-33-27(20-29(25)34-28)22-8-11-26(12-9-22)35-14-16-36(17-15-35)32(37)23-6-4-3-5-7-23/h3-13,18-21,34H,14-17H2,1-2H3
InChIKeyLLWAPZIZTQNFLO-UHFFFAOYSA-N
XLogP5.88
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
N-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-4-phenylpiperazine-1-carboxamide
CID 18799531
[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-phenylmethanone
CID 46491157
[6-(3,4-dimethoxyphenyl)-2-pyridinyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 18444282
[4-(4-chlorophenyl)piperazin-1-yl]-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]methanone
CID 4535152
[4-(4-fluorophenyl)piperazin-1-yl]-[4-methoxy-2-(4-methylphenyl)quinolin-6-yl]methanone
CID 46319099
(3,4-dimethoxyphenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 991613
4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 113081043
(3,4-dimethoxyphenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 133329934
(3,4-dimethoxyphenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 133371022
[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 53030318
2-amino-5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoic acid
CID 139774630

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]phenyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[4-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]phenyl]piperazin-1-yl]-phenylmethanone (CID 169281553) is [4-[4-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]phenyl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[4-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]phenyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[4-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]phenyl]piperazin-1-yl]-phenylmethanone is COc1ccc(-c2cc3cnc(-c4ccc(N5CCN(C(=O)c6ccccc6)CC5)cc4)cc3[nH]2)cc1OC.
What is the InChIKey of [4-[4-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]phenyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is LLWAPZIZTQNFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O3/c1-38-30-13-10-24(19-31(30)39-2)28-18-25-21-33-27(20-29(25)34-28)22-8-11-26(12-9-22)35-14-16-36(17-15-35)32(37)23-6-4-3-5-7-23/h3-13,18-21,34H,14-17H2,1-2H3.
What are the key properties of [4-[4-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]phenyl]piperazin-1-yl]-phenylmethanone?
[4-[4-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]phenyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 518.62 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]phenyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 169281553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).