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

C27H24ClN3O3 — CID 89022513

IUPAC(2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-[4-(chloromethyl)phenyl]propanamide
SMILESC[C@H](C(=O)Nc1cccc2c(=O)n(C(C(N)=O)c3ccccc3)ccc12)c1ccc(CCl)cc1
InChIInChI=1S/C27H24ClN3O3/c1-17(19-12-10-18(16-28)11-13-19)26(33)30-23-9-5-8-22-21(23)14-15-31(27(22)34)24(25(29)32)20-6-3-2-4-7-20/h2-15,17,24H,16H2,1H3,(H2,29,32)(H,30,33)/t17-,24?/m0/s1
InChIKeyQSSCLWLKCGKSBJ-KEJDIYNNSA-N
MW473.96 g/mol
LogP4.56
Rot. Bonds7

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

(2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-[4-(chloromethyl)phenyl]propanamide (PubChem CID 89022513) has the molecular formula C27H24ClN3O3 and a molecular weight of 473.96 g/mol. Its IUPAC name is (2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-[4-(chloromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-[4-(chloromethyl)phenyl]propanamide
PubChem CID89022513
Molecular FormulaC27H24ClN3O3
Molecular Weight473.96 g/mol
Exact Mass473.15
IUPAC Name(2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-[4-(chloromethyl)phenyl]propanamide
SMILESC[C@H](C(=O)Nc1cccc2c(=O)n(C(C(N)=O)c3ccccc3)ccc12)c1ccc(CCl)cc1
InChIInChI=1S/C27H24ClN3O3/c1-17(19-12-10-18(16-28)11-13-19)26(33)30-23-9-5-8-22-21(23)14-15-31(27(22)34)24(25(29)32)20-6-3-2-4-7-20/h2-15,17,24H,16H2,1H3,(H2,29,32)(H,30,33)/t17-,24?/m0/s1
InChIKeyQSSCLWLKCGKSBJ-KEJDIYNNSA-N
XLogP4.56
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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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-[4-(chloromethyl)phenyl]propanamide?
The IUPAC name of (2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-[4-(chloromethyl)phenyl]propanamide (CID 89022513) is (2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-[4-(chloromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-[4-(chloromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-[4-(chloromethyl)phenyl]propanamide is C[C@H](C(=O)Nc1cccc2c(=O)n(C(C(N)=O)c3ccccc3)ccc12)c1ccc(CCl)cc1.
What is the InChIKey of (2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-[4-(chloromethyl)phenyl]propanamide?
The InChIKey is QSSCLWLKCGKSBJ-KEJDIYNNSA-N. The full InChI is InChI=1S/C27H24ClN3O3/c1-17(19-12-10-18(16-28)11-13-19)26(33)30-23-9-5-8-22-21(23)14-15-31(27(22)34)24(25(29)32)20-6-3-2-4-7-20/h2-15,17,24H,16H2,1H3,(H2,29,32)(H,30,33)/t17-,24?/m0/s1.
What are the key properties of (2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-[4-(chloromethyl)phenyl]propanamide?
(2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-[4-(chloromethyl)phenyl]propanamide has a molecular weight of 473.96 g/mol, XLogP of 4.56, 7 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-(chloromethyl)phenyl]propanamide is sourced from PubChem (CID 89022513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).