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

C27H23N3O4 — CID 11270952

IUPAC3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C27H23N3O4/c1-29(14-17-7-3-2-4-8-17)27(32)30-15-20-24(28-21-10-6-5-9-19(21)26(20)31)25(30)18-11-12-22-23(13-18)34-16-33-22/h2-13,25H,14-16H2,1H3,(H,28,31)
InChIKeyULFBYLWJDCVFRO-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.41
Rot. Bonds3

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

3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxamide (PubChem CID 11270952) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxamide
PubChem CID11270952
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C27H23N3O4/c1-29(14-17-7-3-2-4-8-17)27(32)30-15-20-24(28-21-10-6-5-9-19(21)26(20)31)25(30)18-11-12-22-23(13-18)34-16-33-22/h2-13,25H,14-16H2,1H3,(H,28,31)
InChIKeyULFBYLWJDCVFRO-UHFFFAOYSA-N
XLogP4.41
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-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-N-methyl-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxamide (CID 11270952) is 3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-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-N-methyl-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-N-methyl-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxamide is CN(Cc1ccccc1)C(=O)N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxamide?
The InChIKey is ULFBYLWJDCVFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4/c1-29(14-17-7-3-2-4-8-17)27(32)30-15-20-24(28-21-10-6-5-9-19(21)26(20)31)25(30)18-11-12-22-23(13-18)34-16-33-22/h2-13,25H,14-16H2,1H3,(H,28,31).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 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-N-methyl-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxamide is sourced from PubChem (CID 11270952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).