(3S,4R)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide

C20H17Cl2N3O2 — CID 46871820

IUPAC(3S,4R)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H17Cl2N3O2/c21-13-3-1-11(2-4-13)15-9-23-10-16(15)20(27)25-18-7-12-5-6-24-19(26)14(12)8-17(18)22/h1-8,15-16,23H,9-10H2,(H,24,26)(H,25,27)/t15-,16+/m0/s1
InChIKeyXBFAFSAUQFDEOK-JKSUJKDBSA-N
MW402.28 g/mol
LogP3.78
Rot. Bonds3

About (3S,4R)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide

(3S,4R)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide (PubChem CID 46871820) has the molecular formula C20H17Cl2N3O2 and a molecular weight of 402.28 g/mol. Its IUPAC name is (3S,4R)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
PubChem CID46871820
Molecular FormulaC20H17Cl2N3O2
Molecular Weight402.28 g/mol
Exact Mass401.07
IUPAC Name(3S,4R)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H17Cl2N3O2/c21-13-3-1-11(2-4-13)15-9-23-10-16(15)20(27)25-18-7-12-5-6-24-19(26)14(12)8-17(18)22/h1-8,15-16,23H,9-10H2,(H,24,26)(H,25,27)/t15-,16+/m0/s1
InChIKeyXBFAFSAUQFDEOK-JKSUJKDBSA-N
XLogP3.78
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide (CID 46871820) is (3S,4R)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide is O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3S,4R)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide?
The InChIKey is XBFAFSAUQFDEOK-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H17Cl2N3O2/c21-13-3-1-11(2-4-13)15-9-23-10-16(15)20(27)25-18-7-12-5-6-24-19(26)14(12)8-17(18)22/h1-8,15-16,23H,9-10H2,(H,24,26)(H,25,27)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide?
(3S,4R)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 402.28 g/mol, XLogP of 3.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 46871820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).