2-(2-acetyl-1H-isoquinolin-1-yl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide

C25H26N2O4 — CID 60549198

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)NC(c1ccc2c(c1)OCCO2)C1CC1
InChIInChI=1S/C25H26N2O4/c1-16(28)27-11-10-17-4-2-3-5-20(17)21(27)15-24(29)26-25(18-6-7-18)19-8-9-22-23(14-19)31-13-12-30-22/h2-5,8-11,14,18,21,25H,6-7,12-13,15H2,1H3,(H,26,29)
InChIKeyCUCBBCUCDJVFTD-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.99
Rot. Bonds5

About 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide

2-(2-acetyl-1H-isoquinolin-1-yl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide (PubChem CID 60549198) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide
PubChem CID60549198
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)NC(c1ccc2c(c1)OCCO2)C1CC1
InChIInChI=1S/C25H26N2O4/c1-16(28)27-11-10-17-4-2-3-5-20(17)21(27)15-24(29)26-25(18-6-7-18)19-8-9-22-23(14-19)31-13-12-30-22/h2-5,8-11,14,18,21,25H,6-7,12-13,15H2,1H3,(H,26,29)
InChIKeyCUCBBCUCDJVFTD-UHFFFAOYSA-N
XLogP3.99
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide with MolForge

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Related Compounds

2-(2-acetyl-1H-isoquinolin-1-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]acetamide
CID 78831961
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 9091672
2-(2-acetyl-1H-isoquinolin-1-yl)-N-pentan-3-ylacetamide
CID 134044607
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 55921447
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide
CID 55921180
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 51238433
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 55414460
(2S)-2-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 124682868
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(1-acetylpiperidin-4-yl)acetamide
CID 45352268
2-[2-[[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 51966847
(2S)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylbutanamide
CID 94798479
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dimethylcyclohexyl)acetamide
CID 51238522

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide (CID 60549198) is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide is CC(=O)N1C=Cc2ccccc2C1CC(=O)NC(c1ccc2c(c1)OCCO2)C1CC1.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide?
The InChIKey is CUCBBCUCDJVFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-16(28)27-11-10-17-4-2-3-5-20(17)21(27)15-24(29)26-25(18-6-7-18)19-8-9-22-23(14-19)31-13-12-30-22/h2-5,8-11,14,18,21,25H,6-7,12-13,15H2,1H3,(H,26,29).
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide?
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide has a molecular weight of 418.49 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide is sourced from PubChem (CID 60549198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).