2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-N-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxamide

C28H26BrN3O4 — CID 90763352

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-N-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxamide
SMILESCN(C)CCNC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C28H26BrN3O4/c1-31(2)13-12-30-27(33)26-25(19-6-4-3-5-7-19)22-15-20(29)9-10-21(22)28(34)32(26)16-18-8-11-23-24(14-18)36-17-35-23/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,30,33)
InChIKeyZMVAMCNJINXUGP-UHFFFAOYSA-N
MW548.44 g/mol
LogP4.50
Rot. Bonds7

About 2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-N-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxamide

2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-N-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxamide (PubChem CID 90763352) has the molecular formula C28H26BrN3O4 and a molecular weight of 548.44 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-N-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-N-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxamide
PubChem CID90763352
Molecular FormulaC28H26BrN3O4
Molecular Weight548.44 g/mol
Exact Mass547.11
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-N-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxamide
SMILESCN(C)CCNC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C28H26BrN3O4/c1-31(2)13-12-30-27(33)26-25(19-6-4-3-5-7-19)22-15-20(29)9-10-21(22)28(34)32(26)16-18-8-11-23-24(14-18)36-17-35-23/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,30,33)
InChIKeyZMVAMCNJINXUGP-UHFFFAOYSA-N
XLogP4.50
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.44
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-N-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1-oxo-4-phenylisoquinolin-3-yl]prop-2-enoic acid
CID 86599556
6-amino-2-(1,3-benzodioxol-5-ylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060750
methyl 6-bromo-2-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 69155764
3-acetyl-6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]-4-phenylisoquinolin-1-one
CID 23060581
2-[(4-acetamidophenyl)methyl]-6-bromo-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060973
methyl 6-bromo-2-[[4-(methoxycarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 87716861
methyl 4-[(6-bromo-3-butanoyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]benzoate
CID 69157217
3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4246512
3-acetyl-6-bromo-2-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-4-phenylisoquinolin-1-one
CID 87717057
methyl 6-bromo-2-[[4-(morpholin-4-ylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 69155704
5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
CID 42858767
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 46055638

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-N-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-N-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxamide (CID 90763352) is 2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-N-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-N-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-N-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxamide is CN(C)CCNC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-N-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxamide?
The InChIKey is ZMVAMCNJINXUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN3O4/c1-31(2)13-12-30-27(33)26-25(19-6-4-3-5-7-19)22-15-20(29)9-10-21(22)28(34)32(26)16-18-8-11-23-24(14-18)36-17-35-23/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,30,33).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-N-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxamide?
2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-N-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxamide has a molecular weight of 548.44 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-N-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxamide is sourced from PubChem (CID 90763352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).