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

C23H24ClN3O3 — CID 52914142

IUPAC(2R)-2-[5-[[(2R)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-3-methylbutanamide
SMILESCC(C)[C@H](C(N)=O)n1ccc2c(NC(=O)[C@H](C)c3ccc(Cl)cc3)cccc2c1=O
InChIInChI=1S/C23H24ClN3O3/c1-13(2)20(21(25)28)27-12-11-17-18(23(27)30)5-4-6-19(17)26-22(29)14(3)15-7-9-16(24)10-8-15/h4-14,20H,1-3H3,(H2,25,28)(H,26,29)/t14-,20-/m1/s1
InChIKeyRANCQHQMDFZELH-JLTOFOAXSA-N
MW425.92 g/mol
LogP4.08
Rot. Bonds6

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

(2R)-2-[5-[[(2R)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-3-methylbutanamide (PubChem CID 52914142) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is (2R)-2-[5-[[(2R)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[5-[[(2R)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-3-methylbutanamide
PubChem CID52914142
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name(2R)-2-[5-[[(2R)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-3-methylbutanamide
SMILESCC(C)[C@H](C(N)=O)n1ccc2c(NC(=O)[C@H](C)c3ccc(Cl)cc3)cccc2c1=O
InChIInChI=1S/C23H24ClN3O3/c1-13(2)20(21(25)28)27-12-11-17-18(23(27)30)5-4-6-19(17)26-22(29)14(3)15-7-9-16(24)10-8-15/h4-14,20H,1-3H3,(H2,25,28)(H,26,29)/t14-,20-/m1/s1
InChIKeyRANCQHQMDFZELH-JLTOFOAXSA-N
XLogP4.08
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

Avizafone
CID 71968
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CID 49786965
5-Amino-3-(4-Chlorophenyl)isoquinolin-1(2h)-One
CID 71769288
3-[(4-chlorobenzoyl)amino]-N-[[2-(diethylaminomethyl)phenyl]methyl]benzamide
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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
Benzazepine derivative, 15
CID 44520888
3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]benzamide
CID 44305248
(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
3-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-5-[(4-fluorobenzoyl)amino]benzamide
CID 168284215

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[[(2R)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-3-methylbutanamide?
The IUPAC name of (2R)-2-[5-[[(2R)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-3-methylbutanamide (CID 52914142) is (2R)-2-[5-[[(2R)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2R)-2-[5-[[(2R)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-3-methylbutanamide?
The canonical SMILES for (2R)-2-[5-[[(2R)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-3-methylbutanamide is CC(C)[C@H](C(N)=O)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]-3-methylbutanamide?
The InChIKey is RANCQHQMDFZELH-JLTOFOAXSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-13(2)20(21(25)28)27-12-11-17-18(23(27)30)5-4-6-19(17)26-22(29)14(3)15-7-9-16(24)10-8-15/h4-14,20H,1-3H3,(H2,25,28)(H,26,29)/t14-,20-/m1/s1.
What are the key properties of (2R)-2-[5-[[(2R)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-3-methylbutanamide?
(2R)-2-[5-[[(2R)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-3-methylbutanamide has a molecular weight of 425.92 g/mol, XLogP of 4.08, 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]-3-methylbutanamide is sourced from PubChem (CID 52914142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).