1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one

C34H45N3O4 — CID 42792061

IUPAC1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one
SMILESCCCCCCCCCC(=O)N1CCN(C(=O)c2cc(-c3ccc(OC)cc3)n(-c3cccc(OC)c3)c2C)CC1
InChIInChI=1S/C34H45N3O4/c1-5-6-7-8-9-10-11-15-33(38)35-20-22-36(23-21-35)34(39)31-25-32(27-16-18-29(40-3)19-17-27)37(26(31)2)28-13-12-14-30(24-28)41-4/h12-14,16-19,24-25H,5-11,15,20-23H2,1-4H3
InChIKeyMJVKEGIELUEPPF-UHFFFAOYSA-N
MW559.75 g/mol
LogP6.90
Rot. Bonds13

About 1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one

1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one (PubChem CID 42792061) has the molecular formula C34H45N3O4 and a molecular weight of 559.75 g/mol. Its IUPAC name is 1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one.

Molecular Properties

Compound Name1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one
PubChem CID42792061
Molecular FormulaC34H45N3O4
Molecular Weight559.75 g/mol
Exact Mass559.34
IUPAC Name1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one
SMILESCCCCCCCCCC(=O)N1CCN(C(=O)c2cc(-c3ccc(OC)cc3)n(-c3cccc(OC)c3)c2C)CC1
InChIInChI=1S/C34H45N3O4/c1-5-6-7-8-9-10-11-15-33(38)35-20-22-36(23-21-35)34(39)31-25-32(27-16-18-29(40-3)19-17-27)37(26(31)2)28-13-12-14-30(24-28)41-4/h12-14,16-19,24-25H,5-11,15,20-23H2,1-4H3
InChIKeyMJVKEGIELUEPPF-UHFFFAOYSA-N
XLogP6.90
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.75
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one
CID 42791971
(4-hexylphenyl)-[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone
CID 4212772
1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 42792065
4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 3640517
3,4-dihydro-1H-isoquinolin-2-yl-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
CID 24718476
1-[4-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 7231152
(4-benzylpiperidin-1-yl)-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
CID 42665829
1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]propan-1-one
CID 3486624
N-cyclohexyl-4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 4256960
1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone
CID 4570149
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
CID 4571098
[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 42792027

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one?
The IUPAC name of 1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one (CID 42792061) is 1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one.
What is the SMILES notation for 1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one?
The canonical SMILES for 1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one is CCCCCCCCCC(=O)N1CCN(C(=O)c2cc(-c3ccc(OC)cc3)n(-c3cccc(OC)c3)c2C)CC1.
What is the InChIKey of 1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one?
The InChIKey is MJVKEGIELUEPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O4/c1-5-6-7-8-9-10-11-15-33(38)35-20-22-36(23-21-35)34(39)31-25-32(27-16-18-29(40-3)19-17-27)37(26(31)2)28-13-12-14-30(24-28)41-4/h12-14,16-19,24-25H,5-11,15,20-23H2,1-4H3.
What are the key properties of 1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one?
1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one has a molecular weight of 559.75 g/mol, XLogP of 6.90, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one is sourced from PubChem (CID 42792061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).