(2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide

C26H21Cl2N3O3 — CID 58973962

IUPAC(2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1cccc2c(=O)n(C(C(N)=O)c3ccccc3)ccc12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H21Cl2N3O3/c1-15(17-10-11-20(27)21(28)14-17)25(33)30-22-9-5-8-19-18(22)12-13-31(26(19)34)23(24(29)32)16-6-3-2-4-7-16/h2-15,23H,1H3,(H2,29,32)(H,30,33)/t15-,23?/m0/s1
InChIKeyGHBDMPZHCBGVDX-NGMICRHFSA-N
MW494.38 g/mol
LogP5.13
Rot. Bonds6

About (2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide

(2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide (PubChem CID 58973962) has the molecular formula C26H21Cl2N3O3 and a molecular weight of 494.38 g/mol. Its IUPAC name is (2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide
PubChem CID58973962
Molecular FormulaC26H21Cl2N3O3
Molecular Weight494.38 g/mol
Exact Mass493.10
IUPAC Name(2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1cccc2c(=O)n(C(C(N)=O)c3ccccc3)ccc12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H21Cl2N3O3/c1-15(17-10-11-20(27)21(28)14-17)25(33)30-22-9-5-8-19-18(22)12-13-31(26(19)34)23(24(29)32)16-6-3-2-4-7-16/h2-15,23H,1H3,(H2,29,32)(H,30,33)/t15-,23?/m0/s1
InChIKeyGHBDMPZHCBGVDX-NGMICRHFSA-N
XLogP5.13
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.38
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide?
The IUPAC name of (2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide (CID 58973962) is (2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide.
What is the SMILES notation for (2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide?
The canonical SMILES for (2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide is C[C@H](C(=O)Nc1cccc2c(=O)n(C(C(N)=O)c3ccccc3)ccc12)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide?
The InChIKey is GHBDMPZHCBGVDX-NGMICRHFSA-N. The full InChI is InChI=1S/C26H21Cl2N3O3/c1-15(17-10-11-20(27)21(28)14-17)25(33)30-22-9-5-8-19-18(22)12-13-31(26(19)34)23(24(29)32)16-6-3-2-4-7-16/h2-15,23H,1H3,(H2,29,32)(H,30,33)/t15-,23?/m0/s1.
What are the key properties of (2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide?
(2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide has a molecular weight of 494.38 g/mol, XLogP of 5.13, 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-(3,4-dichlorophenyl)propanamide is sourced from PubChem (CID 58973962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).