1-butanoyl-N-isoquinolin-1-ylpyrrolidine-2-carboxamide

C18H21N3O2 — CID 126824073

IUPAC1-butanoyl-N-isoquinolin-1-ylpyrrolidine-2-carboxamide
SMILESCCCC(=O)N1CCCC1C(=O)Nc1nccc2ccccc12
InChIInChI=1S/C18H21N3O2/c1-2-6-16(22)21-12-5-9-15(21)18(23)20-17-14-8-4-3-7-13(14)10-11-19-17/h3-4,7-8,10-11,15H,2,5-6,9,12H2,1H3,(H,19,20,23)
InChIKeyRWQSPLVEDKBJIP-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.96
Rot. Bonds4

About 1-butanoyl-N-isoquinolin-1-ylpyrrolidine-2-carboxamide

1-butanoyl-N-isoquinolin-1-ylpyrrolidine-2-carboxamide (PubChem CID 126824073) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-butanoyl-N-isoquinolin-1-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-butanoyl-N-isoquinolin-1-ylpyrrolidine-2-carboxamide
PubChem CID126824073
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name1-butanoyl-N-isoquinolin-1-ylpyrrolidine-2-carboxamide
SMILESCCCC(=O)N1CCCC1C(=O)Nc1nccc2ccccc12
InChIInChI=1S/C18H21N3O2/c1-2-6-16(22)21-12-5-9-15(21)18(23)20-17-14-8-4-3-7-13(14)10-11-19-17/h3-4,7-8,10-11,15H,2,5-6,9,12H2,1H3,(H,19,20,23)
InChIKeyRWQSPLVEDKBJIP-UHFFFAOYSA-N
XLogP2.96
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-butanoyl-N-phenylpyrrolidine-2-carboxamide
CID 47156007
1-butanoyl-N-(2-phenylphenyl)pyrrolidine-2-carboxamide
CID 42702695
(2S)-1-butanoyl-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 52505416
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-butanoylpyrrolidine-2-carboxamide
CID 112845098
1-butanoyl-N-methylpyrrolidine-2-carboxamide
CID 61060939
5-[(1-butanoylpyrrolidine-2-carbonyl)amino]-2-methylbenzoic acid
CID 119255170
(2S)-1-butanoyl-N-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidine-2-carboxamide
CID 124740351
(2S)-N-benzyl-1-pentanoylpyrrolidine-2-carboxamide
CID 110286101
(2R)-1-butanoyl-N-[(2S)-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
CID 94033051
1-butanoyl-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 60531568
ethyl 3-[(1-butanoylpyrrolidine-2-carbonyl)amino]benzoate
CID 60528914
(2S)-1-butanoyl-N-cyclopropylpyrrolidine-2-carboxamide
CID 142833452

Frequently Asked Questions

What is the IUPAC name of 1-butanoyl-N-isoquinolin-1-ylpyrrolidine-2-carboxamide?
The IUPAC name of 1-butanoyl-N-isoquinolin-1-ylpyrrolidine-2-carboxamide (CID 126824073) is 1-butanoyl-N-isoquinolin-1-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-butanoyl-N-isoquinolin-1-ylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-butanoyl-N-isoquinolin-1-ylpyrrolidine-2-carboxamide is CCCC(=O)N1CCCC1C(=O)Nc1nccc2ccccc12.
What is the InChIKey of 1-butanoyl-N-isoquinolin-1-ylpyrrolidine-2-carboxamide?
The InChIKey is RWQSPLVEDKBJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-2-6-16(22)21-12-5-9-15(21)18(23)20-17-14-8-4-3-7-13(14)10-11-19-17/h3-4,7-8,10-11,15H,2,5-6,9,12H2,1H3,(H,19,20,23).
What are the key properties of 1-butanoyl-N-isoquinolin-1-ylpyrrolidine-2-carboxamide?
1-butanoyl-N-isoquinolin-1-ylpyrrolidine-2-carboxamide has a molecular weight of 311.38 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butanoyl-N-isoquinolin-1-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 126824073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).