2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(S)-(4-bromophenyl)-phenylmethyl]acetamide

C26H23BrN2O2 — CID 52909428

IUPAC2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(S)-(4-bromophenyl)-phenylmethyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N[C@@H](c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C26H23BrN2O2/c1-18(30)29-16-15-19-7-5-6-10-23(19)24(29)17-25(31)28-26(20-8-3-2-4-9-20)21-11-13-22(27)14-12-21/h2-16,24,26H,17H2,1H3,(H,28,31)/t24-,26-/m0/s1
InChIKeyAMPNDCJFCHLMCF-AHWVRZQESA-N
MW475.39 g/mol
LogP5.62
Rot. Bonds5

About 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(S)-(4-bromophenyl)-phenylmethyl]acetamide

2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(S)-(4-bromophenyl)-phenylmethyl]acetamide (PubChem CID 52909428) has the molecular formula C26H23BrN2O2 and a molecular weight of 475.39 g/mol. Its IUPAC name is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(S)-(4-bromophenyl)-phenylmethyl]acetamide.

Molecular Properties

Compound Name2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(S)-(4-bromophenyl)-phenylmethyl]acetamide
PubChem CID52909428
Molecular FormulaC26H23BrN2O2
Molecular Weight475.39 g/mol
Exact Mass474.09
IUPAC Name2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(S)-(4-bromophenyl)-phenylmethyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N[C@@H](c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C26H23BrN2O2/c1-18(30)29-16-15-19-7-5-6-10-23(19)24(29)17-25(31)28-26(20-8-3-2-4-9-20)21-11-13-22(27)14-12-21/h2-16,24,26H,17H2,1H3,(H,28,31)/t24-,26-/m0/s1
InChIKeyAMPNDCJFCHLMCF-AHWVRZQESA-N
XLogP5.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.39
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-acetyl-1H-isoquinolin-1-yl)-N-pentan-3-ylacetamide
CID 134044607
methyl 3-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-3-(3-bromophenyl)propanoate
CID 60568736
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[1-(4-chlorophenyl)propyl]acetamide
CID 51317725
N-[4-[1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]ethyl]phenyl]propanamide
CID 46441324
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methylphenyl)acetamide
CID 8872295
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[1-(4-ethoxyphenyl)ethyl]acetamide
CID 51292807
4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-methylbenzamide
CID 17478920
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dichlorophenyl)acetamide
CID 51229591
2-[3-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]pyrazol-1-yl]acetic acid
CID 125153462
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-aminobutyl)acetamide;hydrochloride
CID 119260378
N-(3-acetamido-2-methylphenyl)-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetamide
CID 30886465
5-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]pentanoic acid
CID 119234430

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(S)-(4-bromophenyl)-phenylmethyl]acetamide?
The IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(S)-(4-bromophenyl)-phenylmethyl]acetamide (CID 52909428) is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(S)-(4-bromophenyl)-phenylmethyl]acetamide.
What is the SMILES notation for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(S)-(4-bromophenyl)-phenylmethyl]acetamide?
The canonical SMILES for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(S)-(4-bromophenyl)-phenylmethyl]acetamide is CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N[C@@H](c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(S)-(4-bromophenyl)-phenylmethyl]acetamide?
The InChIKey is AMPNDCJFCHLMCF-AHWVRZQESA-N. The full InChI is InChI=1S/C26H23BrN2O2/c1-18(30)29-16-15-19-7-5-6-10-23(19)24(29)17-25(31)28-26(20-8-3-2-4-9-20)21-11-13-22(27)14-12-21/h2-16,24,26H,17H2,1H3,(H,28,31)/t24-,26-/m0/s1.
What are the key properties of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(S)-(4-bromophenyl)-phenylmethyl]acetamide?
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(S)-(4-bromophenyl)-phenylmethyl]acetamide has a molecular weight of 475.39 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(S)-(4-bromophenyl)-phenylmethyl]acetamide is sourced from PubChem (CID 52909428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).