2-(2-acetyl-1H-isoquinolin-1-yl)-N-cyclopropyl-N-[(4-propan-2-ylphenyl)methyl]acetamide

C26H30N2O2 — CID 78671294

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)-N-cyclopropyl-N-[(4-propan-2-ylphenyl)methyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N(Cc1ccc(C(C)C)cc1)C1CC1
InChIInChI=1S/C26H30N2O2/c1-18(2)21-10-8-20(9-11-21)17-28(23-12-13-23)26(30)16-25-24-7-5-4-6-22(24)14-15-27(25)19(3)29/h4-11,14-15,18,23,25H,12-13,16-17H2,1-3H3
InChIKeyIOLPVXAJFMTKCS-UHFFFAOYSA-N
MW402.54 g/mol
LogP5.27
Rot. Bonds6

About 2-(2-acetyl-1H-isoquinolin-1-yl)-N-cyclopropyl-N-[(4-propan-2-ylphenyl)methyl]acetamide

2-(2-acetyl-1H-isoquinolin-1-yl)-N-cyclopropyl-N-[(4-propan-2-ylphenyl)methyl]acetamide (PubChem CID 78671294) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-cyclopropyl-N-[(4-propan-2-ylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-cyclopropyl-N-[(4-propan-2-ylphenyl)methyl]acetamide
PubChem CID78671294
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-cyclopropyl-N-[(4-propan-2-ylphenyl)methyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N(Cc1ccc(C(C)C)cc1)C1CC1
InChIInChI=1S/C26H30N2O2/c1-18(2)21-10-8-20(9-11-21)17-28(23-12-13-23)26(30)16-25-24-7-5-4-6-22(24)14-15-27(25)19(3)29/h4-11,14-15,18,23,25H,12-13,16-17H2,1-3H3
InChIKeyIOLPVXAJFMTKCS-UHFFFAOYSA-N
XLogP5.27
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-cyclopropyl-N-[(4-propan-2-ylphenyl)methyl]acetamide?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-cyclopropyl-N-[(4-propan-2-ylphenyl)methyl]acetamide (CID 78671294) is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-cyclopropyl-N-[(4-propan-2-ylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-cyclopropyl-N-[(4-propan-2-ylphenyl)methyl]acetamide?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-cyclopropyl-N-[(4-propan-2-ylphenyl)methyl]acetamide is CC(=O)N1C=Cc2ccccc2C1CC(=O)N(Cc1ccc(C(C)C)cc1)C1CC1.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-cyclopropyl-N-[(4-propan-2-ylphenyl)methyl]acetamide?
The InChIKey is IOLPVXAJFMTKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-18(2)21-10-8-20(9-11-21)17-28(23-12-13-23)26(30)16-25-24-7-5-4-6-22(24)14-15-27(25)19(3)29/h4-11,14-15,18,23,25H,12-13,16-17H2,1-3H3.
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-cyclopropyl-N-[(4-propan-2-ylphenyl)methyl]acetamide?
2-(2-acetyl-1H-isoquinolin-1-yl)-N-cyclopropyl-N-[(4-propan-2-ylphenyl)methyl]acetamide has a molecular weight of 402.54 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-cyclopropyl-N-[(4-propan-2-ylphenyl)methyl]acetamide is sourced from PubChem (CID 78671294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).