(2R)-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-methylpropanamide

C22H22ClN3O4 — CID 59515661

IUPAC(2R)-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-methylpropanamide
SMILESCNC(=O)[C@@H](CO)n1ccc2c(NC(=O)C(C)c3ccc(Cl)cc3)cccc2c1=O
InChIInChI=1S/C22H22ClN3O4/c1-13(14-6-8-15(23)9-7-14)20(28)25-18-5-3-4-17-16(18)10-11-26(22(17)30)19(12-27)21(29)24-2/h3-11,13,19,27H,12H2,1-2H3,(H,24,29)(H,25,28)/t13?,19-/m1/s1
InChIKeyBEDKKMVYNMMWSC-GAGCMDECSA-N
MW427.89 g/mol
LogP2.68
Rot. Bonds6

About (2R)-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-methylpropanamide

(2R)-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-methylpropanamide (PubChem CID 59515661) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is (2R)-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-methylpropanamide
PubChem CID59515661
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name(2R)-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-methylpropanamide
SMILESCNC(=O)[C@@H](CO)n1ccc2c(NC(=O)C(C)c3ccc(Cl)cc3)cccc2c1=O
InChIInChI=1S/C22H22ClN3O4/c1-13(14-6-8-15(23)9-7-14)20(28)25-18-5-3-4-17-16(18)10-11-26(22(17)30)19(12-27)21(29)24-2/h3-11,13,19,27H,12H2,1-2H3,(H,24,29)(H,25,28)/t13?,19-/m1/s1
InChIKeyBEDKKMVYNMMWSC-GAGCMDECSA-N
XLogP2.68
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-methylpropanamide?
The IUPAC name of (2R)-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-methylpropanamide (CID 59515661) is (2R)-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-methylpropanamide?
The canonical SMILES for (2R)-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-methylpropanamide is CNC(=O)[C@@H](CO)n1ccc2c(NC(=O)C(C)c3ccc(Cl)cc3)cccc2c1=O.
What is the InChIKey of (2R)-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-methylpropanamide?
The InChIKey is BEDKKMVYNMMWSC-GAGCMDECSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-13(14-6-8-15(23)9-7-14)20(28)25-18-5-3-4-17-16(18)10-11-26(22(17)30)19(12-27)21(29)24-2/h3-11,13,19,27H,12H2,1-2H3,(H,24,29)(H,25,28)/t13?,19-/m1/s1.
What are the key properties of (2R)-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-methylpropanamide?
(2R)-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-methylpropanamide has a molecular weight of 427.89 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-methylpropanamide is sourced from PubChem (CID 59515661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).