(3R)-1-(4-chlorophenyl)-5-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrrolidine-3-carboxamide

C20H18ClN3O3 — CID 95367754

IUPAC(3R)-1-(4-chlorophenyl)-5-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrrolidine-3-carboxamide
SMILESO=C1NCCc2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)cc21
InChIInChI=1S/C20H18ClN3O3/c21-14-2-5-16(6-3-14)24-11-13(9-18(24)25)19(26)23-15-4-1-12-7-8-22-20(27)17(12)10-15/h1-6,10,13H,7-9,11H2,(H,22,27)(H,23,26)/t13-/m1/s1
InChIKeyKPLIYKFJPCYIDK-CYBMUJFWSA-N
MW383.84 g/mol
LogP2.62
Rot. Bonds3

About (3R)-1-(4-chlorophenyl)-5-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrrolidine-3-carboxamide

(3R)-1-(4-chlorophenyl)-5-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrrolidine-3-carboxamide (PubChem CID 95367754) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is (3R)-1-(4-chlorophenyl)-5-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(4-chlorophenyl)-5-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrrolidine-3-carboxamide
PubChem CID95367754
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name(3R)-1-(4-chlorophenyl)-5-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrrolidine-3-carboxamide
SMILESO=C1NCCc2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)cc21
InChIInChI=1S/C20H18ClN3O3/c21-14-2-5-16(6-3-14)24-11-13(9-18(24)25)19(26)23-15-4-1-12-7-8-22-20(27)17(12)10-15/h1-6,10,13H,7-9,11H2,(H,22,27)(H,23,26)/t13-/m1/s1
InChIKeyKPLIYKFJPCYIDK-CYBMUJFWSA-N
XLogP2.62
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(4-bromophenyl)-N-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1366068
(3R)-1-(4-chlorophenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 785744
(3S)-N-(3-chlorophenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 678914
1-(4-chlorophenyl)-5-oxo-N-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113187469
4-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
CID 2983118
(3S)-N-(4-carbamoylphenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9391052
(3S)-N-(4-acetylphenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 7375127
N-(4-acetylphenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 3114278
(3S)-1-(4-chlorophenyl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 7160854
(3S)-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 704383
1-(4-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55871843
(3S)-N-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6553260

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-chlorophenyl)-5-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(4-chlorophenyl)-5-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrrolidine-3-carboxamide (CID 95367754) is (3R)-1-(4-chlorophenyl)-5-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(4-chlorophenyl)-5-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(4-chlorophenyl)-5-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrrolidine-3-carboxamide is O=C1NCCc2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)cc21.
What is the InChIKey of (3R)-1-(4-chlorophenyl)-5-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrrolidine-3-carboxamide?
The InChIKey is KPLIYKFJPCYIDK-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c21-14-2-5-16(6-3-14)24-11-13(9-18(24)25)19(26)23-15-4-1-12-7-8-22-20(27)17(12)10-15/h1-6,10,13H,7-9,11H2,(H,22,27)(H,23,26)/t13-/m1/s1.
What are the key properties of (3R)-1-(4-chlorophenyl)-5-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrrolidine-3-carboxamide?
(3R)-1-(4-chlorophenyl)-5-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrrolidine-3-carboxamide has a molecular weight of 383.84 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-chlorophenyl)-5-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 95367754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).