3-(1,3-benzodioxol-5-yl)-N-benzyl-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxamide

C26H21N3O4 — CID 11270592

IUPAC3-(1,3-benzodioxol-5-yl)-N-benzyl-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxamide
SMILESO=C(NCc1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C26H21N3O4/c30-25-18-8-4-5-9-20(18)28-23-19(25)14-29(26(31)27-13-16-6-2-1-3-7-16)24(23)17-10-11-21-22(12-17)33-15-32-21/h1-12,24H,13-15H2,(H,27,31)(H,28,30)
InChIKeyDEEZRURXLJCASJ-UHFFFAOYSA-N
MW439.47 g/mol
LogP4.07
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-N-benzyl-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxamide

3-(1,3-benzodioxol-5-yl)-N-benzyl-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxamide (PubChem CID 11270592) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-benzyl-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-benzyl-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxamide
PubChem CID11270592
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-benzyl-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxamide
SMILESO=C(NCc1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C26H21N3O4/c30-25-18-8-4-5-9-20(18)28-23-19(25)14-29(26(31)27-13-16-6-2-1-3-7-16)24(23)17-10-11-21-22(12-17)33-15-32-21/h1-12,24H,13-15H2,(H,27,31)(H,28,30)
InChIKeyDEEZRURXLJCASJ-UHFFFAOYSA-N
XLogP4.07
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(1,3-benzodioxol-5-yl)-N-benzyl-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-benzyl-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-benzyl-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxamide (CID 11270592) is 3-(1,3-benzodioxol-5-yl)-N-benzyl-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-benzyl-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-benzyl-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxamide is O=C(NCc1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-benzyl-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxamide?
The InChIKey is DEEZRURXLJCASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4/c30-25-18-8-4-5-9-20(18)28-23-19(25)14-29(26(31)27-13-16-6-2-1-3-7-16)24(23)17-10-11-21-22(12-17)33-15-32-21/h1-12,24H,13-15H2,(H,27,31)(H,28,30).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-benzyl-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-benzyl-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxamide has a molecular weight of 439.47 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-benzyl-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxamide is sourced from PubChem (CID 11270592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).