1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-methyl-4-naphthalen-1-yl-N-(3-oxobutyl)pyrrole-3-carboxamide

C32H29N5O2 — CID 163573437

IUPAC1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-methyl-4-naphthalen-1-yl-N-(3-oxobutyl)pyrrole-3-carboxamide
SMILESCC(=O)CCN(C)C(=O)c1cn(Cc2cncn2Cc2ccc(C#N)cc2)cc1-c1cccc2ccccc12
InChIInChI=1S/C32H29N5O2/c1-23(38)14-15-35(2)32(39)31-21-36(20-30(31)29-9-5-7-26-6-3-4-8-28(26)29)19-27-17-34-22-37(27)18-25-12-10-24(16-33)11-13-25/h3-13,17,20-22H,14-15,18-19H2,1-2H3
InChIKeyGBJHEAGBTLPFSX-UHFFFAOYSA-N
MW515.62 g/mol
LogP5.52
Rot. Bonds9

About 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-methyl-4-naphthalen-1-yl-N-(3-oxobutyl)pyrrole-3-carboxamide

1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-methyl-4-naphthalen-1-yl-N-(3-oxobutyl)pyrrole-3-carboxamide (PubChem CID 163573437) has the molecular formula C32H29N5O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-methyl-4-naphthalen-1-yl-N-(3-oxobutyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-methyl-4-naphthalen-1-yl-N-(3-oxobutyl)pyrrole-3-carboxamide
PubChem CID163573437
Molecular FormulaC32H29N5O2
Molecular Weight515.62 g/mol
Exact Mass515.23
IUPAC Name1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-methyl-4-naphthalen-1-yl-N-(3-oxobutyl)pyrrole-3-carboxamide
SMILESCC(=O)CCN(C)C(=O)c1cn(Cc2cncn2Cc2ccc(C#N)cc2)cc1-c1cccc2ccccc12
InChIInChI=1S/C32H29N5O2/c1-23(38)14-15-35(2)32(39)31-21-36(20-30(31)29-9-5-7-26-6-3-4-8-28(26)29)19-27-17-34-22-37(27)18-25-12-10-24(16-33)11-13-25/h3-13,17,20-22H,14-15,18-19H2,1-2H3
InChIKeyGBJHEAGBTLPFSX-UHFFFAOYSA-N
XLogP5.52
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide
CID 18410167
1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile
CID 23646776
[1-[[3-[(4-methylphenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 22891988
4-[[5-(2-oxopropyl)imidazol-1-yl]methyl]benzonitrile
CID 139898426
3-methylbutyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate
CID 22960972
4-[[5-[(3-ethyl-4-methyl-4-naphthalen-1-yl-2,5-dioxoimidazolidin-1-yl)methyl]imidazol-1-yl]methyl]benzonitrile
CID 22466819
2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetic acid;hydrobromide
CID 70230844
N-[(4-cyanophenyl)methyl]-N-methylnaphthalene-1-carboxamide
CID 39858954
2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[1H-imidazol-2-ylmethyl(naphthalen-1-yl)amino]-3-methylpentan-2-yl]-N-methylacetamide
CID 54270692
(4-methylpiperazin-1-yl)-[4-naphthalen-1-yl-1-[[3-(piperidin-4-ylmethyl)imidazol-4-yl]methyl]pyrrol-3-yl]methanone
CID 18435763
4-[[3-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile
CID 22254300
(3S)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-naphthalen-1-ylsulfonylpiperidine-3-carboxamide
CID 69397042

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-methyl-4-naphthalen-1-yl-N-(3-oxobutyl)pyrrole-3-carboxamide?
The IUPAC name of 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-methyl-4-naphthalen-1-yl-N-(3-oxobutyl)pyrrole-3-carboxamide (CID 163573437) is 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-methyl-4-naphthalen-1-yl-N-(3-oxobutyl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-methyl-4-naphthalen-1-yl-N-(3-oxobutyl)pyrrole-3-carboxamide?
The canonical SMILES for 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-methyl-4-naphthalen-1-yl-N-(3-oxobutyl)pyrrole-3-carboxamide is CC(=O)CCN(C)C(=O)c1cn(Cc2cncn2Cc2ccc(C#N)cc2)cc1-c1cccc2ccccc12.
What is the InChIKey of 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-methyl-4-naphthalen-1-yl-N-(3-oxobutyl)pyrrole-3-carboxamide?
The InChIKey is GBJHEAGBTLPFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O2/c1-23(38)14-15-35(2)32(39)31-21-36(20-30(31)29-9-5-7-26-6-3-4-8-28(26)29)19-27-17-34-22-37(27)18-25-12-10-24(16-33)11-13-25/h3-13,17,20-22H,14-15,18-19H2,1-2H3.
What are the key properties of 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-methyl-4-naphthalen-1-yl-N-(3-oxobutyl)pyrrole-3-carboxamide?
1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-methyl-4-naphthalen-1-yl-N-(3-oxobutyl)pyrrole-3-carboxamide has a molecular weight of 515.62 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-methyl-4-naphthalen-1-yl-N-(3-oxobutyl)pyrrole-3-carboxamide is sourced from PubChem (CID 163573437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).