(4-benzylpiperidin-1-yl)-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone

C32H34N2O3 — CID 42665829

IUPAC(4-benzylpiperidin-1-yl)-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)c(C)n2-c2cccc(OC)c2)cc1
InChIInChI=1S/C32H34N2O3/c1-23-30(32(35)33-18-16-25(17-19-33)20-24-8-5-4-6-9-24)22-31(26-12-14-28(36-2)15-13-26)34(23)27-10-7-11-29(21-27)37-3/h4-15,21-22,25H,16-20H2,1-3H3
InChIKeyQRQWPZNMRZMJPX-UHFFFAOYSA-N
MW494.64 g/mol
LogP6.56
Rot. Bonds7

About (4-benzylpiperidin-1-yl)-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone

(4-benzylpiperidin-1-yl)-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone (PubChem CID 42665829) has the molecular formula C32H34N2O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
PubChem CID42665829
Molecular FormulaC32H34N2O3
Molecular Weight494.64 g/mol
Exact Mass494.26
IUPAC Name(4-benzylpiperidin-1-yl)-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)c(C)n2-c2cccc(OC)c2)cc1
InChIInChI=1S/C32H34N2O3/c1-23-30(32(35)33-18-16-25(17-19-33)20-24-8-5-4-6-9-24)22-31(26-12-14-28(36-2)15-13-26)34(23)27-10-7-11-29(21-27)37-3/h4-15,21-22,25H,16-20H2,1-3H3
InChIKeyQRQWPZNMRZMJPX-UHFFFAOYSA-N
XLogP6.56
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-benzylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
CID 42785490
1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 42792065
1-[4-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 7231152
(4-benzylpiperidin-1-yl)-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
CID 4672434
(4-benzylpiperidin-1-yl)-(2-bromo-5-methoxyphenyl)methanone
CID 27553728
N-cyclohexyl-4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 4256960
3,4-dihydro-1H-isoquinolin-2-yl-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
CID 24718476
4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 3640517
1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one
CID 42792061
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
CID 4571098
1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone
CID 4273924
N-cyclohexyl-4-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42792081

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone (CID 42665829) is (4-benzylpiperidin-1-yl)-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone is COc1ccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)c(C)n2-c2cccc(OC)c2)cc1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone?
The InChIKey is QRQWPZNMRZMJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O3/c1-23-30(32(35)33-18-16-25(17-19-33)20-24-8-5-4-6-9-24)22-31(26-12-14-28(36-2)15-13-26)34(23)27-10-7-11-29(21-27)37-3/h4-15,21-22,25H,16-20H2,1-3H3.
What are the key properties of (4-benzylpiperidin-1-yl)-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone?
(4-benzylpiperidin-1-yl)-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone has a molecular weight of 494.64 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone is sourced from PubChem (CID 42665829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).