(4-benzhydrylpiperazin-1-yl)-[2-(4-methoxyphenyl)-3-methylquinolin-4-yl]methanone

C35H33N3O2 — CID 4080449

IUPAC(4-benzhydrylpiperazin-1-yl)-[2-(4-methoxyphenyl)-3-methylquinolin-4-yl]methanone
SMILESCOc1ccc(-c2nc3ccccc3c(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c2C)cc1
InChIInChI=1S/C35H33N3O2/c1-25-32(30-15-9-10-16-31(30)36-33(25)26-17-19-29(40-2)20-18-26)35(39)38-23-21-37(22-24-38)34(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-20,34H,21-24H2,1-2H3
InChIKeyMURCJNSHBWFSOD-UHFFFAOYSA-N
MW527.67 g/mol
LogP6.77
Rot. Bonds6

About (4-benzhydrylpiperazin-1-yl)-[2-(4-methoxyphenyl)-3-methylquinolin-4-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[2-(4-methoxyphenyl)-3-methylquinolin-4-yl]methanone (PubChem CID 4080449) has the molecular formula C35H33N3O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[2-(4-methoxyphenyl)-3-methylquinolin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[2-(4-methoxyphenyl)-3-methylquinolin-4-yl]methanone
PubChem CID4080449
Molecular FormulaC35H33N3O2
Molecular Weight527.67 g/mol
Exact Mass527.26
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[2-(4-methoxyphenyl)-3-methylquinolin-4-yl]methanone
SMILESCOc1ccc(-c2nc3ccccc3c(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c2C)cc1
InChIInChI=1S/C35H33N3O2/c1-25-32(30-15-9-10-16-31(30)36-33(25)26-17-19-29(40-2)20-18-26)35(39)38-23-21-37(22-24-38)34(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-20,34H,21-24H2,1-2H3
InChIKeyMURCJNSHBWFSOD-UHFFFAOYSA-N
XLogP6.77
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-benzhydrylpiperazin-1-yl)-[2-(4-methoxyphenyl)-3-methylquinolin-4-yl]methanone with MolForge

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Related Compounds

[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[2-(4-methoxyphenyl)-3-methylquinolin-4-yl]methanone
CID 2965435
[2-(4-ethylphenyl)-3-methylquinolin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 1261265
(4-benzhydrylpiperazin-1-yl)-[2-(4-methoxyphenyl)quinolin-4-yl]methanone
CID 4273485
[2-(4-methoxyphenyl)-3-methylquinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6105008
(3-methyl-2-phenylquinolin-4-yl)-morpholin-4-ylmethanone
CID 868745
(4-benzhydrylpiperazin-1-yl)-[3-(4-methoxyphenyl)phenyl]methanone
CID 19430232
(4-benzhydrylpiperazin-1-yl)-[2-methoxy-6-(4-methoxyphenyl)-3-pyridinyl]methanone
CID 25097957
2-(4-methoxyphenyl)-3-methyl-N-propan-2-ylquinoline-4-carboxamide
CID 896971
2-[4-(3-methyl-2-phenylquinoline-4-carbonyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 100655590
(4-benzylpiperazin-1-yl)-[2-(4-chlorophenyl)-3-methylquinolin-4-yl]methanone
CID 1023261
N,N-diethyl-2-(4-methoxyphenyl)-3-methylquinoline-4-carboxamide
CID 4199357
2,3-bis(4-methoxyphenyl)quinoline-4-carboxylic acid
CID 95560580

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[2-(4-methoxyphenyl)-3-methylquinolin-4-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[2-(4-methoxyphenyl)-3-methylquinolin-4-yl]methanone (CID 4080449) is (4-benzhydrylpiperazin-1-yl)-[2-(4-methoxyphenyl)-3-methylquinolin-4-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[2-(4-methoxyphenyl)-3-methylquinolin-4-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[2-(4-methoxyphenyl)-3-methylquinolin-4-yl]methanone is COc1ccc(-c2nc3ccccc3c(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c2C)cc1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[2-(4-methoxyphenyl)-3-methylquinolin-4-yl]methanone?
The InChIKey is MURCJNSHBWFSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O2/c1-25-32(30-15-9-10-16-31(30)36-33(25)26-17-19-29(40-2)20-18-26)35(39)38-23-21-37(22-24-38)34(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-20,34H,21-24H2,1-2H3.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[2-(4-methoxyphenyl)-3-methylquinolin-4-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[2-(4-methoxyphenyl)-3-methylquinolin-4-yl]methanone has a molecular weight of 527.67 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[2-(4-methoxyphenyl)-3-methylquinolin-4-yl]methanone is sourced from PubChem (CID 4080449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).