4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzoic acid

C30H20N2O7 — CID 10951441

IUPAC4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C(=O)N3Cc4c([nH]c5ccccc5c4=O)C3c3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C30H20N2O7/c33-28-19-3-1-2-4-21(19)31-26-20(28)14-32(27(26)18-9-10-23-25(13-18)38-15-37-23)29(34)24-12-11-22(39-24)16-5-7-17(8-6-16)30(35)36/h1-13,27H,14-15H2,(H,31,33)(H,35,36)
InChIKeyGHVDXMQMEZOVGA-UHFFFAOYSA-N
MW520.50 g/mol
LogP4.96
Rot. Bonds4

About 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzoic acid

4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzoic acid (PubChem CID 10951441) has the molecular formula C30H20N2O7 and a molecular weight of 520.50 g/mol. Its IUPAC name is 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzoic acid
PubChem CID10951441
Molecular FormulaC30H20N2O7
Molecular Weight520.50 g/mol
Exact Mass520.13
IUPAC Name4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C(=O)N3Cc4c([nH]c5ccccc5c4=O)C3c3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C30H20N2O7/c33-28-19-3-1-2-4-21(19)31-26-20(28)14-32(27(26)18-9-10-23-25(13-18)38-15-37-23)29(34)24-12-11-22(39-24)16-5-7-17(8-6-16)30(35)36/h1-13,27H,14-15H2,(H,31,33)(H,35,36)
InChIKeyGHVDXMQMEZOVGA-UHFFFAOYSA-N
XLogP4.96
TPSA122.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.50
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzoic acid with MolForge

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Related Compounds

3-Benzo[1,3]dioxol-5-yl-2-[5-(4-nitro-phenyl)-furan-2-carbonyl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 10994934
3-Benzo[1,3]dioxol-5-yl-2-{5-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-furan-2-carbonyl}-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11039211
4-[5-(3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahydro-pyrrolo[3,4-b]quinoline-2-carbonyl)-furan-2-yl]-benzoic acid methyl ester
CID 11092703
3-Benzo[1,3]dioxol-5-yl-2-[5-(4-hydroxy-phenyl)-furan-2-carbonyl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11145432
3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahydro-pyrrolo[3,4-b]quinoline-2-carboxylic acid benzyl ester
CID 11212836
3-Benzo[1,3]dioxol-5-yl-2-(6-hydroxy-benzofuran-2-carbonyl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11812647
3-Benzo[1,3]dioxol-5-yl-2-[5-(3-trifluoromethyl-phenyl)-furan-2-carbonyl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 12993027
N-{4-[5-(3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahydro-pyrrolo[3,4-b]quinoline-2-carbonyl)-furan-2-yl]-phenyl}-methanesulfonamide
CID 10030897
3-Benzo[1,3]dioxol-5-yl-2-{5-[4-(4-methyl-piperazine-1-carbonyl)-phenyl]-furan-2-carbonyl}-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 10145438
3-Benzo[1,3]dioxol-5-yl-2-[5-(3-hydroxymethyl-phenyl)-furan-2-carbonyl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 10929261
3-Benzo[1,3]dioxol-5-yl-2-(5-thiophen-3-yl-furan-2-carbonyl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 10939795
3-Benzo[1,3]dioxol-5-yl-2-[5-(4-hydroxymethyl-phenyl)-furan-2-carbonyl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11145600

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzoic acid (CID 10951441) is 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(C(=O)N3Cc4c([nH]c5ccccc5c4=O)C3c3ccc4c(c3)OCO4)o2)cc1.
What is the InChIKey of 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzoic acid?
The InChIKey is GHVDXMQMEZOVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2O7/c33-28-19-3-1-2-4-21(19)31-26-20(28)14-32(27(26)18-9-10-23-25(13-18)38-15-37-23)29(34)24-12-11-22(39-24)16-5-7-17(8-6-16)30(35)36/h1-13,27H,14-15H2,(H,31,33)(H,35,36).
What are the key properties of 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzoic acid?
4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzoic acid has a molecular weight of 520.50 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 10951441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).