(2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide

C26H22ClN3O3 — CID 58973983

IUPAC(2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1cccc2c(=O)n(C(C(N)=O)c3ccccc3)ccc12)c1ccc(Cl)cc1
InChIInChI=1S/C26H22ClN3O3/c1-16(17-10-12-19(27)13-11-17)25(32)29-22-9-5-8-21-20(22)14-15-30(26(21)33)23(24(28)31)18-6-3-2-4-7-18/h2-16,23H,1H3,(H2,28,31)(H,29,32)/t16-,23?/m0/s1
InChIKeyAKYSUBGNCMISEG-GZWBLTSWSA-N
MW459.93 g/mol
LogP4.47
Rot. Bonds6

About (2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide

(2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide (PubChem CID 58973983) has the molecular formula C26H22ClN3O3 and a molecular weight of 459.93 g/mol. Its IUPAC name is (2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide
PubChem CID58973983
Molecular FormulaC26H22ClN3O3
Molecular Weight459.93 g/mol
Exact Mass459.13
IUPAC Name(2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1cccc2c(=O)n(C(C(N)=O)c3ccccc3)ccc12)c1ccc(Cl)cc1
InChIInChI=1S/C26H22ClN3O3/c1-16(17-10-12-19(27)13-11-17)25(32)29-22-9-5-8-21-20(22)14-15-30(26(21)33)23(24(28)31)18-6-3-2-4-7-18/h2-16,23H,1H3,(H2,28,31)(H,29,32)/t16-,23?/m0/s1
InChIKeyAKYSUBGNCMISEG-GZWBLTSWSA-N
XLogP4.47
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide with MolForge

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Related Compounds

(2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-[4-(chloromethyl)phenyl]propanamide
CID 89022513
(2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-3-methylbutanoic acid
CID 59515709
(2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropyl-3-methylbutanamide
CID 59515659
(2R)-2-(3,4-dichlorophenyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]propanamide
CID 59515705
2-[(2S)-1-amino-1-oxopropan-2-yl]-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-oxoisoquinoline-5-carboxamide
CID 24804887
N-(2-chlorophenyl)-2-phenylpropanamide
CID 70678301
(2R)-N-(2,3-dichlorophenyl)-2-phenylpropanamide
CID 97038158
(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(2,3-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]propanamide
CID 67088187
N-(4-bromonaphthalen-1-yl)-2-phenylpropanamide
CID 2930699
(2S)-N-(4-chloro-2-fluorophenyl)-2-phenylpropanamide
CID 896234
2-(4-chlorophenyl)-N-(4-oxo-2-propan-2-ylquinazolin-3-yl)propanamide
CID 16723037
(2R)-2-[5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 59515697

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide?
The IUPAC name of (2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide (CID 58973983) is (2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide.
What is the SMILES notation for (2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide?
The canonical SMILES for (2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide is C[C@H](C(=O)Nc1cccc2c(=O)n(C(C(N)=O)c3ccccc3)ccc12)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide?
The InChIKey is AKYSUBGNCMISEG-GZWBLTSWSA-N. The full InChI is InChI=1S/C26H22ClN3O3/c1-16(17-10-12-19(27)13-11-17)25(32)29-22-9-5-8-21-20(22)14-15-30(26(21)33)23(24(28)31)18-6-3-2-4-7-18/h2-16,23H,1H3,(H2,28,31)(H,29,32)/t16-,23?/m0/s1.
What are the key properties of (2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide?
(2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide has a molecular weight of 459.93 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide is sourced from PubChem (CID 58973983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).