1-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide

C29H33N5O3 — CID 37181607

IUPAC1-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
SMILESCOc1ccccc1NC(=O)C1CCN(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)CC1
InChIInChI=1S/C29H33N5O3/c1-20-21(2)34(18-22-9-5-4-6-10-22)28(24(20)17-30)32-27(35)19-33-15-13-23(14-16-33)29(36)31-25-11-7-8-12-26(25)37-3/h4-12,23H,13-16,18-19H2,1-3H3,(H,31,36)(H,32,35)
InChIKeyDFHRPCWSIBRUBS-UHFFFAOYSA-N
MW499.62 g/mol
LogP4.32
Rot. Bonds8

About 1-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide

1-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide (PubChem CID 37181607) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is 1-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
PubChem CID37181607
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Name1-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
SMILESCOc1ccccc1NC(=O)C1CCN(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)CC1
InChIInChI=1S/C29H33N5O3/c1-20-21(2)34(18-22-9-5-4-6-10-22)28(24(20)17-30)32-27(35)19-33-15-13-23(14-16-33)29(36)31-25-11-7-8-12-26(25)37-3/h4-12,23H,13-16,18-19H2,1-3H3,(H,31,36)(H,32,35)
InChIKeyDFHRPCWSIBRUBS-UHFFFAOYSA-N
XLogP4.32
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide with MolForge

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Related Compounds

N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-morpholin-4-ylacetamide
CID 9275787
ethyl 4-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 9431071
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(2-methoxyanilino)acetamide
CID 9273951
2-[4-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 24507362
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 9248261
2-(4-benzylpiperidin-1-yl)-N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 9430524
1-[2-(benzylcarbamoylamino)-2-oxoethyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 37177808
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 55682362
1-[2-(4-fluoroanilino)-2-oxoethyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 16909483
2-[4-[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 55432570
1-[2-(4-iodoanilino)-2-oxoethyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 55680524
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(propan-2-ylamino)piperidin-1-yl]acetamide
CID 56542609

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide (CID 37181607) is 1-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide is COc1ccccc1NC(=O)C1CCN(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide?
The InChIKey is DFHRPCWSIBRUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-20-21(2)34(18-22-9-5-4-6-10-22)28(24(20)17-30)32-27(35)19-33-15-13-23(14-16-33)29(36)31-25-11-7-8-12-26(25)37-3/h4-12,23H,13-16,18-19H2,1-3H3,(H,31,36)(H,32,35).
What are the key properties of 1-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide?
1-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide has a molecular weight of 499.62 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 37181607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).