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

C22H21Cl2N3O4 — CID 52914241

IUPAC(2R)-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-methylpropanamide
SMILESCNC(=O)[C@@H](CO)n1ccc2c(NC(=O)C(C)c3ccc(Cl)c(Cl)c3)cccc2c1=O
InChIInChI=1S/C22H21Cl2N3O4/c1-12(13-6-7-16(23)17(24)10-13)20(29)26-18-5-3-4-15-14(18)8-9-27(22(15)31)19(11-28)21(30)25-2/h3-10,12,19,28H,11H2,1-2H3,(H,25,30)(H,26,29)/t12?,19-/m1/s1
InChIKeySGOBEQCEDKLAHI-FKWGRNQDSA-N
MW462.33 g/mol
LogP3.33
Rot. Bonds6

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

(2R)-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-methylpropanamide (PubChem CID 52914241) has the molecular formula C22H21Cl2N3O4 and a molecular weight of 462.33 g/mol. Its IUPAC name is (2R)-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-methylpropanamide
PubChem CID52914241
Molecular FormulaC22H21Cl2N3O4
Molecular Weight462.33 g/mol
Exact Mass461.09
IUPAC Name(2R)-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-methylpropanamide
SMILESCNC(=O)[C@@H](CO)n1ccc2c(NC(=O)C(C)c3ccc(Cl)c(Cl)c3)cccc2c1=O
InChIInChI=1S/C22H21Cl2N3O4/c1-12(13-6-7-16(23)17(24)10-13)20(29)26-18-5-3-4-15-14(18)8-9-27(22(15)31)19(11-28)21(30)25-2/h3-10,12,19,28H,11H2,1-2H3,(H,25,30)(H,26,29)/t12?,19-/m1/s1
InChIKeySGOBEQCEDKLAHI-FKWGRNQDSA-N
XLogP3.33
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 53.33
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-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-methylpropanamide?
The IUPAC name of (2R)-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-methylpropanamide (CID 52914241) is (2R)-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-methylpropanamide?
The canonical SMILES for (2R)-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-methylpropanamide is CNC(=O)[C@@H](CO)n1ccc2c(NC(=O)C(C)c3ccc(Cl)c(Cl)c3)cccc2c1=O.
What is the InChIKey of (2R)-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-methylpropanamide?
The InChIKey is SGOBEQCEDKLAHI-FKWGRNQDSA-N. The full InChI is InChI=1S/C22H21Cl2N3O4/c1-12(13-6-7-16(23)17(24)10-13)20(29)26-18-5-3-4-15-14(18)8-9-27(22(15)31)19(11-28)21(30)25-2/h3-10,12,19,28H,11H2,1-2H3,(H,25,30)(H,26,29)/t12?,19-/m1/s1.
What are the key properties of (2R)-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-methylpropanamide?
(2R)-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-methylpropanamide has a molecular weight of 462.33 g/mol, XLogP of 3.33, 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-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-methylpropanamide is sourced from PubChem (CID 52914241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).