(3R,4S)-3-cyclopropyl-4-hydroxy-N-(1-oxo-2H-isoquinolin-5-yl)pyrrolidine-1-carboxamide

C17H19N3O3 — CID 167901515

IUPAC(3R,4S)-3-cyclopropyl-4-hydroxy-N-(1-oxo-2H-isoquinolin-5-yl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1cccc2c(=O)[nH]ccc12)N1C[C@@H](O)[C@H](C2CC2)C1
InChIInChI=1S/C17H19N3O3/c21-15-9-20(8-13(15)10-4-5-10)17(23)19-14-3-1-2-12-11(14)6-7-18-16(12)22/h1-3,6-7,10,13,15,21H,4-5,8-9H2,(H,18,22)(H,19,23)/t13-,15+/m0/s1
InChIKeyWPWYUPWUOGLNGG-DZGCQCFKSA-N
MW313.36 g/mol
LogP1.76
Rot. Bonds2

About (3R,4S)-3-cyclopropyl-4-hydroxy-N-(1-oxo-2H-isoquinolin-5-yl)pyrrolidine-1-carboxamide

(3R,4S)-3-cyclopropyl-4-hydroxy-N-(1-oxo-2H-isoquinolin-5-yl)pyrrolidine-1-carboxamide (PubChem CID 167901515) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is (3R,4S)-3-cyclopropyl-4-hydroxy-N-(1-oxo-2H-isoquinolin-5-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4S)-3-cyclopropyl-4-hydroxy-N-(1-oxo-2H-isoquinolin-5-yl)pyrrolidine-1-carboxamide
PubChem CID167901515
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name(3R,4S)-3-cyclopropyl-4-hydroxy-N-(1-oxo-2H-isoquinolin-5-yl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1cccc2c(=O)[nH]ccc12)N1C[C@@H](O)[C@H](C2CC2)C1
InChIInChI=1S/C17H19N3O3/c21-15-9-20(8-13(15)10-4-5-10)17(23)19-14-3-1-2-12-11(14)6-7-18-16(12)22/h1-3,6-7,10,13,15,21H,4-5,8-9H2,(H,18,22)(H,19,23)/t13-,15+/m0/s1
InChIKeyWPWYUPWUOGLNGG-DZGCQCFKSA-N
XLogP1.76
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3R,4S)-3-cyclopropyl-4-hydroxy-N-(1-oxo-2H-isoquinolin-5-yl)pyrrolidine-1-carboxamide with MolForge

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Related Compounds

3-methyl-N-(1-oxo-2H-isoquinolin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 167945675
(E)-3-cyclobutyl-N-(1-oxo-2H-isoquinolin-5-yl)prop-2-enamide
CID 166236276
(3S,4R)-3,4-dihydroxy-N-naphthalen-1-ylpyrrolidine-1-carboxamide
CID 79411310
2,2-dimethyl-N-(1-oxo-2H-isoquinolin-5-yl)propanamide
CID 52936895
5-fluoro-N-(1-oxo-2H-isoquinolin-5-yl)-2,3-dihydroindole-1-carboxamide
CID 167909360
4-methyl-N-(1-oxo-2H-isoquinolin-5-yl)benzamide
CID 52936781
1-(1H-indol-4-ylcarbamoyl)-5-methylpiperidine-3-carboxylic acid
CID 122102272
3-hydroxy-N-naphthalen-1-ylpyrrolidine-1-carboxamide
CID 62918134
N-(1H-indol-4-yl)-3-methylpiperazine-1-carboxamide
CID 121452523
(3R,4S)-N-(2-fluorophenyl)-3,4-dihydroxypyrrolidine-1-carboxamide
CID 79410579
N-(1-oxo-2H-isoquinolin-5-yl)-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
CID 154794120
2-methyl-N-(1-oxo-2H-isoquinolin-5-yl)pyridine-4-carboxamide
CID 167952573

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-cyclopropyl-4-hydroxy-N-(1-oxo-2H-isoquinolin-5-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (3R,4S)-3-cyclopropyl-4-hydroxy-N-(1-oxo-2H-isoquinolin-5-yl)pyrrolidine-1-carboxamide (CID 167901515) is (3R,4S)-3-cyclopropyl-4-hydroxy-N-(1-oxo-2H-isoquinolin-5-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,4S)-3-cyclopropyl-4-hydroxy-N-(1-oxo-2H-isoquinolin-5-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3R,4S)-3-cyclopropyl-4-hydroxy-N-(1-oxo-2H-isoquinolin-5-yl)pyrrolidine-1-carboxamide is O=C(Nc1cccc2c(=O)[nH]ccc12)N1C[C@@H](O)[C@H](C2CC2)C1.
What is the InChIKey of (3R,4S)-3-cyclopropyl-4-hydroxy-N-(1-oxo-2H-isoquinolin-5-yl)pyrrolidine-1-carboxamide?
The InChIKey is WPWYUPWUOGLNGG-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-15-9-20(8-13(15)10-4-5-10)17(23)19-14-3-1-2-12-11(14)6-7-18-16(12)22/h1-3,6-7,10,13,15,21H,4-5,8-9H2,(H,18,22)(H,19,23)/t13-,15+/m0/s1.
What are the key properties of (3R,4S)-3-cyclopropyl-4-hydroxy-N-(1-oxo-2H-isoquinolin-5-yl)pyrrolidine-1-carboxamide?
(3R,4S)-3-cyclopropyl-4-hydroxy-N-(1-oxo-2H-isoquinolin-5-yl)pyrrolidine-1-carboxamide has a molecular weight of 313.36 g/mol, XLogP of 1.76, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-cyclopropyl-4-hydroxy-N-(1-oxo-2H-isoquinolin-5-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 167901515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).