7-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,3-benzodioxole-5-carboxamide

C21H23ClN2O3 — CID 32765898

IUPAC7-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(CNC(=O)c1cc(Cl)c2c(c1)OCO2)N1CCc2ccccc2C1
InChIInChI=1S/C21H23ClN2O3/c1-21(2,24-8-7-14-5-3-4-6-15(14)11-24)12-23-20(25)16-9-17(22)19-18(10-16)26-13-27-19/h3-6,9-10H,7-8,11-13H2,1-2H3,(H,23,25)
InChIKeyGMKZCZGAVZWZTF-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.64
Rot. Bonds4

About 7-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,3-benzodioxole-5-carboxamide

7-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 32765898) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 7-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
PubChem CID32765898
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name7-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(CNC(=O)c1cc(Cl)c2c(c1)OCO2)N1CCc2ccccc2C1
InChIInChI=1S/C21H23ClN2O3/c1-21(2,24-8-7-14-5-3-4-6-15(14)11-24)12-23-20(25)16-9-17(22)19-18(10-16)26-13-27-19/h3-6,9-10H,7-8,11-13H2,1-2H3,(H,23,25)
InChIKeyGMKZCZGAVZWZTF-UHFFFAOYSA-N
XLogP3.64
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3,5-dimethoxybenzamide
CID 32765219
7-chloro-N-(2,3-dihydroxy-2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 66170274
7-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-benzodioxole-5-carboxamide
CID 103772456
6-chloro-N-(2-methyl-2-piperidin-1-ylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55407133
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(2,2-dimethylpropyl)urea
CID 112840167
7-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-1,3-benzodioxole-5-carboxamide
CID 103843724
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-methoxybenzamide
CID 32764937
2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]acetamide;dihydrochloride
CID 119850045
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111504846
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 35811749
7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 39754944
(3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97436612

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,3-benzodioxole-5-carboxamide (CID 32765898) is 7-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,3-benzodioxole-5-carboxamide is CC(C)(CNC(=O)c1cc(Cl)c2c(c1)OCO2)N1CCc2ccccc2C1.
What is the InChIKey of 7-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is GMKZCZGAVZWZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-21(2,24-8-7-14-5-3-4-6-15(14)11-24)12-23-20(25)16-9-17(22)19-18(10-16)26-13-27-19/h3-6,9-10H,7-8,11-13H2,1-2H3,(H,23,25).
What are the key properties of 7-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,3-benzodioxole-5-carboxamide?
7-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 386.88 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 32765898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).