(4-hexylphenyl)-[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone

C36H41N3O3 — CID 4212772

IUPAC(4-hexylphenyl)-[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone
SMILESCCCCCCc1ccc(C(=O)N2CCN(C(=O)c3cc(-c4ccccc4)n(-c4cccc(OC)c4)c3C)CC2)cc1
InChIInChI=1S/C36H41N3O3/c1-4-5-6-8-12-28-17-19-30(20-18-28)35(40)37-21-23-38(24-22-37)36(41)33-26-34(29-13-9-7-10-14-29)39(27(33)2)31-15-11-16-32(25-31)42-3/h7,9-11,13-20,25-26H,4-6,8,12,21-24H2,1-3H3
InChIKeyMAXJGRZBRVXNCC-UHFFFAOYSA-N
MW563.74 g/mol
LogP7.18
Rot. Bonds10

About (4-hexylphenyl)-[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone

(4-hexylphenyl)-[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone (PubChem CID 4212772) has the molecular formula C36H41N3O3 and a molecular weight of 563.74 g/mol. Its IUPAC name is (4-hexylphenyl)-[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-hexylphenyl)-[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone
PubChem CID4212772
Molecular FormulaC36H41N3O3
Molecular Weight563.74 g/mol
Exact Mass563.31
IUPAC Name(4-hexylphenyl)-[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone
SMILESCCCCCCc1ccc(C(=O)N2CCN(C(=O)c3cc(-c4ccccc4)n(-c4cccc(OC)c4)c3C)CC2)cc1
InChIInChI=1S/C36H41N3O3/c1-4-5-6-8-12-28-17-19-30(20-18-28)35(40)37-21-23-38(24-22-37)36(41)33-26-34(29-13-9-7-10-14-29)39(27(33)2)31-15-11-16-32(25-31)42-3/h7,9-11,13-20,25-26H,4-6,8,12,21-24H2,1-3H3
InChIKeyMAXJGRZBRVXNCC-UHFFFAOYSA-N
XLogP7.18
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.74
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4-hexylphenyl)-[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-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

1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one
CID 42792061
ethyl 4-[[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carbonyl]amino]benzoate
CID 3907258
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
CID 4571098
1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 42792065
(4-benzylpiperidin-1-yl)-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
CID 42665829
4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42666320
N-(4-chlorophenyl)-4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42789101
[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 42792027
1-[4-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 7231152
[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone
CID 42789172
4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 3640517
4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42789154

Frequently Asked Questions

What is the IUPAC name of (4-hexylphenyl)-[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of (4-hexylphenyl)-[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone (CID 4212772) is (4-hexylphenyl)-[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-hexylphenyl)-[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-hexylphenyl)-[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone is CCCCCCc1ccc(C(=O)N2CCN(C(=O)c3cc(-c4ccccc4)n(-c4cccc(OC)c4)c3C)CC2)cc1.
What is the InChIKey of (4-hexylphenyl)-[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone?
The InChIKey is MAXJGRZBRVXNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O3/c1-4-5-6-8-12-28-17-19-30(20-18-28)35(40)37-21-23-38(24-22-37)36(41)33-26-34(29-13-9-7-10-14-29)39(27(33)2)31-15-11-16-32(25-31)42-3/h7,9-11,13-20,25-26H,4-6,8,12,21-24H2,1-3H3.
What are the key properties of (4-hexylphenyl)-[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone?
(4-hexylphenyl)-[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone has a molecular weight of 563.74 g/mol, XLogP of 7.18, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexylphenyl)-[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 4212772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).