(2R)-2-[5-[[(2R)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N,3-dimethylbutanamide

C24H26ClN3O3 — CID 52914238

IUPAC(2R)-2-[5-[[(2R)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N,3-dimethylbutanamide
SMILESCNC(=O)[C@@H](C(C)C)n1ccc2c(NC(=O)[C@H](C)c3ccc(Cl)cc3)cccc2c1=O
InChIInChI=1S/C24H26ClN3O3/c1-14(2)21(23(30)26-4)28-13-12-18-19(24(28)31)6-5-7-20(18)27-22(29)15(3)16-8-10-17(25)11-9-16/h5-15,21H,1-4H3,(H,26,30)(H,27,29)/t15-,21-/m1/s1
InChIKeyIOXQWTRZWQGPCS-QVKFZJNVSA-N
MW439.94 g/mol
LogP4.34
Rot. Bonds6

About (2R)-2-[5-[[(2R)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N,3-dimethylbutanamide

(2R)-2-[5-[[(2R)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N,3-dimethylbutanamide (PubChem CID 52914238) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is (2R)-2-[5-[[(2R)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2R)-2-[5-[[(2R)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N,3-dimethylbutanamide
PubChem CID52914238
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC Name(2R)-2-[5-[[(2R)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N,3-dimethylbutanamide
SMILESCNC(=O)[C@@H](C(C)C)n1ccc2c(NC(=O)[C@H](C)c3ccc(Cl)cc3)cccc2c1=O
InChIInChI=1S/C24H26ClN3O3/c1-14(2)21(23(30)26-4)28-13-12-18-19(24(28)31)6-5-7-20(18)27-22(29)15(3)16-8-10-17(25)11-9-16/h5-15,21H,1-4H3,(H,26,30)(H,27,29)/t15-,21-/m1/s1
InChIKeyIOXQWTRZWQGPCS-QVKFZJNVSA-N
XLogP4.34
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[5-[[(2R)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N,3-dimethylbutanamide with MolForge

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Related Compounds

Avizafone
CID 71968
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CID 24863112
(3S,4R)-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
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rac-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
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Cis-4-Amino-N-(7-Chloro-1-Oxo-1,2-Dihydroisoquinolin-6-Yl)cyclohexanecarboxamide
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5-Amino-3-(4-Chlorophenyl)isoquinolin-1(2h)-One
CID 71769288
3-[(4-chlorobenzoyl)amino]-N-[[2-(diethylaminomethyl)phenyl]methyl]benzamide
CID 155664124
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 24760653
(2S)-N-{2-[(4-chlorophenyl)amino]ethyl}-4-methyl-2-[(3-methylphenyl)formamido]pentanamide
CID 23648347
3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]benzamide
CID 44305248
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[[(2R)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N,3-dimethylbutanamide?
The IUPAC name of (2R)-2-[5-[[(2R)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N,3-dimethylbutanamide (CID 52914238) is (2R)-2-[5-[[(2R)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N,3-dimethylbutanamide.
What is the SMILES notation for (2R)-2-[5-[[(2R)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N,3-dimethylbutanamide?
The canonical SMILES for (2R)-2-[5-[[(2R)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N,3-dimethylbutanamide is CNC(=O)[C@@H](C(C)C)n1ccc2c(NC(=O)[C@H](C)c3ccc(Cl)cc3)cccc2c1=O.
What is the InChIKey of (2R)-2-[5-[[(2R)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N,3-dimethylbutanamide?
The InChIKey is IOXQWTRZWQGPCS-QVKFZJNVSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c1-14(2)21(23(30)26-4)28-13-12-18-19(24(28)31)6-5-7-20(18)27-22(29)15(3)16-8-10-17(25)11-9-16/h5-15,21H,1-4H3,(H,26,30)(H,27,29)/t15-,21-/m1/s1.
What are the key properties of (2R)-2-[5-[[(2R)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N,3-dimethylbutanamide?
(2R)-2-[5-[[(2R)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N,3-dimethylbutanamide has a molecular weight of 439.94 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[[(2R)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 52914238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).