2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide

C24H26N2O4 — CID 134012716

IUPAC2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C24H26N2O4/c1-16(27)26-13-10-17-6-2-3-7-19(17)20(26)15-23(28)25-18-8-9-21-22(14-18)30-24(29-21)11-4-5-12-24/h2-3,6-9,14,20H,4-5,10-13,15H2,1H3,(H,25,28)
InChIKeyKXDVJDAQKHHDKJ-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.20
Rot. Bonds3

About 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide (PubChem CID 134012716) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide.

Molecular Properties

Compound Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
PubChem CID134012716
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C24H26N2O4/c1-16(27)26-13-10-17-6-2-3-7-19(17)20(26)15-23(28)25-18-8-9-21-22(14-18)30-24(29-21)11-4-5-12-24/h2-3,6-9,14,20H,4-5,10-13,15H2,1H3,(H,25,28)
InChIKeyKXDVJDAQKHHDKJ-UHFFFAOYSA-N
XLogP4.20
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]amino]phenyl]azepane-1-carboxamide
CID 95594247
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 134044469
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(3-chloro-4-cyanophenyl)acetamide
CID 55413091
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-(4-bromoanilino)-2-oxoethyl]acetamide
CID 55878621
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(cyclopropylcarbamoylamino)phenyl]acetamide
CID 55531968
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide
CID 55414196
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 55414000
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-ethylacetamide
CID 134049116
6-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-1H-indazole-3-carboxylic acid
CID 167907163
2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 9391956
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55413812
2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]benzamide
CID 134049123

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide?
The IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide (CID 134012716) is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide.
What is the SMILES notation for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide?
The canonical SMILES for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide is CC(=O)N1CCc2ccccc2C1CC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2.
What is the InChIKey of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide?
The InChIKey is KXDVJDAQKHHDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-16(27)26-13-10-17-6-2-3-7-19(17)20(26)15-23(28)25-18-8-9-21-22(14-18)30-24(29-21)11-4-5-12-24/h2-3,6-9,14,20H,4-5,10-13,15H2,1H3,(H,25,28).
What are the key properties of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide?
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide has a molecular weight of 406.48 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide is sourced from PubChem (CID 134012716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).