N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide

C21H20N2O3 — CID 37288088

IUPACN-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESCOc1ccc([C@@H](NC(=O)c2cc3ccccc3c(=O)[nH]2)C2CC2)cc1
InChIInChI=1S/C21H20N2O3/c1-26-16-10-8-14(9-11-16)19(13-6-7-13)23-21(25)18-12-15-4-2-3-5-17(15)20(24)22-18/h2-5,8-13,19H,6-7H2,1H3,(H,22,24)(H,23,25)/t19-/m0/s1
InChIKeyGPBUIMYHLQQSOL-IBGZPJMESA-N
MW348.40 g/mol
LogP3.42
Rot. Bonds5

About N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide

N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 37288088) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID37288088
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC NameN-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESCOc1ccc([C@@H](NC(=O)c2cc3ccccc3c(=O)[nH]2)C2CC2)cc1
InChIInChI=1S/C21H20N2O3/c1-26-16-10-8-14(9-11-16)19(13-6-7-13)23-21(25)18-12-15-4-2-3-5-17(15)20(24)22-18/h2-5,8-13,19H,6-7H2,1H3,(H,22,24)(H,23,25)/t19-/m0/s1
InChIKeyGPBUIMYHLQQSOL-IBGZPJMESA-N
XLogP3.42
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[cyclopropyl-(4-methoxyphenyl)methyl]benzamide
CID 46566275
N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 136845482
N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide
CID 60701170
N-[cyclopropyl-(4-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 75363643
N-[(R)-cyclopropyl-(4-methoxyphenyl)methyl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 38468848
N-[cyclopropyl-(4-methoxyphenyl)methyl]-5-methylthiophene-2-carboxamide
CID 42925486
N-[(4-fluorophenyl)-phenylmethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 86926449
N-[(R)-cyclopentyl(phenyl)methyl]-4-methoxybenzamide
CID 978301
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-methylpropanamide
CID 60701189
N-[cyclopropyl-(4-methoxyphenyl)methyl]-3,4-difluorobenzamide
CID 46571976
N-[(2S,3R)-3-morpholin-4-ylbutan-2-yl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 99804543
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2H-triazole-4-carboxamide
CID 112733298

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide (CID 37288088) is N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide is COc1ccc([C@@H](NC(=O)c2cc3ccccc3c(=O)[nH]2)C2CC2)cc1.
What is the InChIKey of N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is GPBUIMYHLQQSOL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20N2O3/c1-26-16-10-8-14(9-11-16)19(13-6-7-13)23-21(25)18-12-15-4-2-3-5-17(15)20(24)22-18/h2-5,8-13,19H,6-7H2,1H3,(H,22,24)(H,23,25)/t19-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide?
N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 348.40 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 37288088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).