(2S)-N-[2-[(2R)-1-amino-1-oxopropan-2-yl]-6-chloro-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide

C21H19Cl2N3O3 — CID 25013602

IUPAC(2S)-N-[2-[(2R)-1-amino-1-oxopropan-2-yl]-6-chloro-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1c(Cl)ccc2c(=O)n([C@H](C)C(N)=O)ccc12)c1ccc(Cl)cc1
InChIInChI=1S/C21H19Cl2N3O3/c1-11(13-3-5-14(22)6-4-13)20(28)25-18-15-9-10-26(12(2)19(24)27)21(29)16(15)7-8-17(18)23/h3-12H,1-2H3,(H2,24,27)(H,25,28)/t11-,12+/m0/s1
InChIKeyWKSFDYRQJMJNFR-NWDGAFQWSA-N
MW432.31 g/mol
LogP4.10
Rot. Bonds5

About (2S)-N-[2-[(2R)-1-amino-1-oxopropan-2-yl]-6-chloro-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide

(2S)-N-[2-[(2R)-1-amino-1-oxopropan-2-yl]-6-chloro-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide (PubChem CID 25013602) has the molecular formula C21H19Cl2N3O3 and a molecular weight of 432.31 g/mol. Its IUPAC name is (2S)-N-[2-[(2R)-1-amino-1-oxopropan-2-yl]-6-chloro-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(2R)-1-amino-1-oxopropan-2-yl]-6-chloro-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide
PubChem CID25013602
Molecular FormulaC21H19Cl2N3O3
Molecular Weight432.31 g/mol
Exact Mass431.08
IUPAC Name(2S)-N-[2-[(2R)-1-amino-1-oxopropan-2-yl]-6-chloro-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1c(Cl)ccc2c(=O)n([C@H](C)C(N)=O)ccc12)c1ccc(Cl)cc1
InChIInChI=1S/C21H19Cl2N3O3/c1-11(13-3-5-14(22)6-4-13)20(28)25-18-15-9-10-26(12(2)19(24)27)21(29)16(15)7-8-17(18)23/h3-12H,1-2H3,(H2,24,27)(H,25,28)/t11-,12+/m0/s1
InChIKeyWKSFDYRQJMJNFR-NWDGAFQWSA-N
XLogP4.10
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)-2-(cyclopropylamino)-2-phenylacetamide
CID 24863112
(3S,4R)-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
CID 46871820
rac-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
CID 46890097
Cis-4-Amino-N-(7-Chloro-1-Oxo-1,2-Dihydroisoquinolin-6-Yl)cyclohexanecarboxamide
CID 49786965
3-[(4-chlorobenzoyl)amino]-N-[[2-(diethylaminomethyl)phenyl]methyl]benzamide
CID 155664124
(2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloro-1-oxoisoquinolin-2-yl]propanamide
CID 45267983
N-(6-chloro-2-cyclopropyl-1-oxoisoquinolin-5-yl)-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 45270543
N-[1-[2-[5-(aminomethyl)-2-chloroanilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-phenylbenzamide
CID 9935925
N-(3-{1-[4-(4-chlorophenyl)-4-oxobutyl]-4-piperidinyl}phenyl)-2-methylpropanamide
CID 10137322
N-(3-{1-[4-(4-chlorophenyl)-4-oxobutyl)-4-piperidinyl]phenyl}-acetamide
CID 16756402
N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)-2-(dimethylamino)-2-phenylacetamide
CID 24758992
N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 24760968

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(2R)-1-amino-1-oxopropan-2-yl]-6-chloro-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide?
The IUPAC name of (2S)-N-[2-[(2R)-1-amino-1-oxopropan-2-yl]-6-chloro-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide (CID 25013602) is (2S)-N-[2-[(2R)-1-amino-1-oxopropan-2-yl]-6-chloro-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide.
What is the SMILES notation for (2S)-N-[2-[(2R)-1-amino-1-oxopropan-2-yl]-6-chloro-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide?
The canonical SMILES for (2S)-N-[2-[(2R)-1-amino-1-oxopropan-2-yl]-6-chloro-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide is C[C@H](C(=O)Nc1c(Cl)ccc2c(=O)n([C@H](C)C(N)=O)ccc12)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-[2-[(2R)-1-amino-1-oxopropan-2-yl]-6-chloro-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide?
The InChIKey is WKSFDYRQJMJNFR-NWDGAFQWSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3/c1-11(13-3-5-14(22)6-4-13)20(28)25-18-15-9-10-26(12(2)19(24)27)21(29)16(15)7-8-17(18)23/h3-12H,1-2H3,(H2,24,27)(H,25,28)/t11-,12+/m0/s1.
What are the key properties of (2S)-N-[2-[(2R)-1-amino-1-oxopropan-2-yl]-6-chloro-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide?
(2S)-N-[2-[(2R)-1-amino-1-oxopropan-2-yl]-6-chloro-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide has a molecular weight of 432.31 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(2R)-1-amino-1-oxopropan-2-yl]-6-chloro-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide is sourced from PubChem (CID 25013602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).