[4-benzyl-2-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-[2-ethoxy-1-(2-methoxyphenyl)-5-phenylimidazol-4-yl]methanone

C35H40N4O4 — CID 143526820

IUPAC[4-benzyl-2-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-[2-ethoxy-1-(2-methoxyphenyl)-5-phenylimidazol-4-yl]methanone
SMILESCCOc1nc(C(=O)N2CCN(Cc3ccccc3)CC2C[C@H](O)C2CC2)c(-c2ccccc2)n1-c1ccccc1OC
InChIInChI=1S/C35H40N4O4/c1-3-43-35-36-32(33(27-14-8-5-9-15-27)39(35)29-16-10-11-17-31(29)42-2)34(41)38-21-20-37(23-25-12-6-4-7-13-25)24-28(38)22-30(40)26-18-19-26/h4-17,26,28,30,40H,3,18-24H2,1-2H3/t28?,30-/m0/s1
InChIKeyWQPDBWUBRVCNQS-TXDWVUBVSA-N
MW580.73 g/mol
LogP5.43
Rot. Bonds11

About [4-benzyl-2-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-[2-ethoxy-1-(2-methoxyphenyl)-5-phenylimidazol-4-yl]methanone

[4-benzyl-2-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-[2-ethoxy-1-(2-methoxyphenyl)-5-phenylimidazol-4-yl]methanone (PubChem CID 143526820) has the molecular formula C35H40N4O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is [4-benzyl-2-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-[2-ethoxy-1-(2-methoxyphenyl)-5-phenylimidazol-4-yl]methanone.

Molecular Properties

Compound Name[4-benzyl-2-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-[2-ethoxy-1-(2-methoxyphenyl)-5-phenylimidazol-4-yl]methanone
PubChem CID143526820
Molecular FormulaC35H40N4O4
Molecular Weight580.73 g/mol
Exact Mass580.30
IUPAC Name[4-benzyl-2-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-[2-ethoxy-1-(2-methoxyphenyl)-5-phenylimidazol-4-yl]methanone
SMILESCCOc1nc(C(=O)N2CCN(Cc3ccccc3)CC2C[C@H](O)C2CC2)c(-c2ccccc2)n1-c1ccccc1OC
InChIInChI=1S/C35H40N4O4/c1-3-43-35-36-32(33(27-14-8-5-9-15-27)39(35)29-16-10-11-17-31(29)42-2)34(41)38-21-20-37(23-25-12-6-4-7-13-25)24-28(38)22-30(40)26-18-19-26/h4-17,26,28,30,40H,3,18-24H2,1-2H3/t28?,30-/m0/s1
InChIKeyWQPDBWUBRVCNQS-TXDWVUBVSA-N
XLogP5.43
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-benzyl-2-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-[2-ethoxy-1-(2-methoxyphenyl)-5-phenylimidazol-4-yl]methanone 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

[(2S)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;[(2R)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone
CID 158154506
(2S)-4-benzyl-2-(2-hydroxypropyl)piperazine-1-carboxylic acid
CID 71268527
(2,4-dibenzylpiperazin-1-yl)-[2-(4-ethoxyphenyl)-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-3-yl]methanone;formic acid
CID 143526739
2-[[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]-4,5-dimethoxyphenyl]methyl]butanoic acid
CID 68665139
(4-benzyl-2-ethylpiperazin-1-yl)-(5-ethyl-1,3-oxazol-4-yl)methanone
CID 71994059
(1R)-1-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-2-phenylethanol
CID 99955881
(2S)-4-benzyl-2-ethylpiperazine-1-carboxylic acid
CID 67131699
(2S)-4-benzyl-1-(2-methoxybenzoyl)piperazine-2-carboxamide
CID 124952150
[(2S)-2,4-dibenzylpiperazin-1-yl]-[2-(2-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]methanone
CID 11989770
[2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]methyl carbamate
CID 69266587
(1R)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanol
CID 96766487
(4-benzylpiperazin-1-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 108989464

Frequently Asked Questions

What is the IUPAC name of [4-benzyl-2-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-[2-ethoxy-1-(2-methoxyphenyl)-5-phenylimidazol-4-yl]methanone?
The IUPAC name of [4-benzyl-2-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-[2-ethoxy-1-(2-methoxyphenyl)-5-phenylimidazol-4-yl]methanone (CID 143526820) is [4-benzyl-2-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-[2-ethoxy-1-(2-methoxyphenyl)-5-phenylimidazol-4-yl]methanone.
What is the SMILES notation for [4-benzyl-2-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-[2-ethoxy-1-(2-methoxyphenyl)-5-phenylimidazol-4-yl]methanone?
The canonical SMILES for [4-benzyl-2-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-[2-ethoxy-1-(2-methoxyphenyl)-5-phenylimidazol-4-yl]methanone is CCOc1nc(C(=O)N2CCN(Cc3ccccc3)CC2C[C@H](O)C2CC2)c(-c2ccccc2)n1-c1ccccc1OC.
What is the InChIKey of [4-benzyl-2-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-[2-ethoxy-1-(2-methoxyphenyl)-5-phenylimidazol-4-yl]methanone?
The InChIKey is WQPDBWUBRVCNQS-TXDWVUBVSA-N. The full InChI is InChI=1S/C35H40N4O4/c1-3-43-35-36-32(33(27-14-8-5-9-15-27)39(35)29-16-10-11-17-31(29)42-2)34(41)38-21-20-37(23-25-12-6-4-7-13-25)24-28(38)22-30(40)26-18-19-26/h4-17,26,28,30,40H,3,18-24H2,1-2H3/t28?,30-/m0/s1.
What are the key properties of [4-benzyl-2-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-[2-ethoxy-1-(2-methoxyphenyl)-5-phenylimidazol-4-yl]methanone?
[4-benzyl-2-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-[2-ethoxy-1-(2-methoxyphenyl)-5-phenylimidazol-4-yl]methanone has a molecular weight of 580.73 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzyl-2-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-[2-ethoxy-1-(2-methoxyphenyl)-5-phenylimidazol-4-yl]methanone is sourced from PubChem (CID 143526820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).