2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)benzamide

C28H27N3O5 — CID 55413382

IUPAC2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)benzamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C28H27N3O5/c1-18(32)31-13-12-20-6-2-3-7-21(20)24(31)15-27(33)30-23-9-5-4-8-22(23)28(34)29-16-19-10-11-25-26(14-19)36-17-35-25/h2-11,14,24H,12-13,15-17H2,1H3,(H,29,34)(H,30,33)
InChIKeyKARWCVRKPQCHGH-UHFFFAOYSA-N
MW485.54 g/mol
LogP3.82
Rot. Bonds6

About 2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)benzamide

2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)benzamide (PubChem CID 55413382) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is 2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)benzamide
PubChem CID55413382
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)benzamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C28H27N3O5/c1-18(32)31-13-12-20-6-2-3-7-21(20)24(31)15-27(33)30-23-9-5-4-8-22(23)28(34)29-16-19-10-11-25-26(14-19)36-17-35-25/h2-11,14,24H,12-13,15-17H2,1H3,(H,29,34)(H,30,33)
InChIKeyKARWCVRKPQCHGH-UHFFFAOYSA-N
XLogP3.82
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)benzamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethylbenzoyl)amino]benzamide
CID 8873844
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2,5-dimethoxyphenyl)acetamide
CID 55414232
2-(7-aminoheptanoylamino)-N-(1,3-benzodioxol-5-ylmethyl)benzamide
CID 119680351
2-[(4-amino-3-methoxybutanoyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)benzamide
CID 120586777
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]amino]benzamide
CID 55446764
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-chloroadamantane-1-carboxamide
CID 4846053
1-[2-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 39965923
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]benzamide
CID 9113968
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylbenzoyl)amino]benzamide
CID 8873849
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(furan-2-yl)propanoylamino]benzamide
CID 9441714
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(1-methylindazol-6-yl)methyl]acetamide
CID 126813788
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(1,3-benzodioxol-5-yl)prop-2-ynoylamino]benzamide
CID 71849757

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)benzamide?
The IUPAC name of 2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)benzamide (CID 55413382) is 2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)benzamide.
What is the SMILES notation for 2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)benzamide?
The canonical SMILES for 2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)benzamide is CC(=O)N1CCc2ccccc2C1CC(=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)benzamide?
The InChIKey is KARWCVRKPQCHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-18(32)31-13-12-20-6-2-3-7-21(20)24(31)15-27(33)30-23-9-5-4-8-22(23)28(34)29-16-19-10-11-25-26(14-19)36-17-35-25/h2-11,14,24H,12-13,15-17H2,1H3,(H,29,34)(H,30,33).
What are the key properties of 2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)benzamide?
2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)benzamide has a molecular weight of 485.54 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)benzamide is sourced from PubChem (CID 55413382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).