2-(4-benzhydrylpiperazine-1-carbonyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile

C30H28N4O2 — CID 42748829

IUPAC2-(4-benzhydrylpiperazine-1-carbonyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile
SMILESCOc1ccc(-n2ccc(C#N)c2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C30H28N4O2/c1-36-27-14-12-26(13-15-27)34-17-16-25(22-31)29(34)30(35)33-20-18-32(19-21-33)28(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-17,28H,18-21H2,1H3
InChIKeyYAAMXHSZNABKMO-UHFFFAOYSA-N
MW476.58 g/mol
LogP4.90
Rot. Bonds6

About 2-(4-benzhydrylpiperazine-1-carbonyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile

2-(4-benzhydrylpiperazine-1-carbonyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile (PubChem CID 42748829) has the molecular formula C30H28N4O2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazine-1-carbonyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazine-1-carbonyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile
PubChem CID42748829
Molecular FormulaC30H28N4O2
Molecular Weight476.58 g/mol
Exact Mass476.22
IUPAC Name2-(4-benzhydrylpiperazine-1-carbonyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile
SMILESCOc1ccc(-n2ccc(C#N)c2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C30H28N4O2/c1-36-27-14-12-26(13-15-27)34-17-16-25(22-31)29(34)30(35)33-20-18-32(19-21-33)28(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-17,28H,18-21H2,1H3
InChIKeyYAAMXHSZNABKMO-UHFFFAOYSA-N
XLogP4.90
TPSA61.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-benzhydrylpiperazine-1-carbonyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-benzhydrylpiperazine-1-carbonyl)-1-(2,3-dimethylphenyl)pyrrole-3-carbonitrile
CID 42748975
(4-benzhydrylpiperazin-1-yl)-[3-(4-methoxyphenyl)phenyl]methanone
CID 19430232
ethyl 1-[3-cyano-1-(4-phenoxyphenyl)pyrrole-2-carbonyl]piperidine-4-carboxylate
CID 42750681
3-cyano-1-(3-methoxyphenyl)pyrrole-2-carboxylic acid
CID 42748058
[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 46100556
(4-benzhydrylpiperazin-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone
CID 29262916
2-(4-acetylpiperazine-1-carbonyl)-1-(4-ethylphenyl)pyrrole-3-carbonitrile
CID 42749026
[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 92768612
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 92769784
1-(4-benzhydrylpiperazin-1-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 55411668
1-(4-fluorophenyl)-2-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
CID 42748339
(4-benzhydrylpiperazin-1-yl)-[2-methoxy-6-(4-methoxyphenyl)-3-pyridinyl]methanone
CID 25097957

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazine-1-carbonyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile?
The IUPAC name of 2-(4-benzhydrylpiperazine-1-carbonyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile (CID 42748829) is 2-(4-benzhydrylpiperazine-1-carbonyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 2-(4-benzhydrylpiperazine-1-carbonyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile?
The canonical SMILES for 2-(4-benzhydrylpiperazine-1-carbonyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile is COc1ccc(-n2ccc(C#N)c2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 2-(4-benzhydrylpiperazine-1-carbonyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile?
The InChIKey is YAAMXHSZNABKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O2/c1-36-27-14-12-26(13-15-27)34-17-16-25(22-31)29(34)30(35)33-20-18-32(19-21-33)28(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-17,28H,18-21H2,1H3.
What are the key properties of 2-(4-benzhydrylpiperazine-1-carbonyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile?
2-(4-benzhydrylpiperazine-1-carbonyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile has a molecular weight of 476.58 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazine-1-carbonyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 42748829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).