3-(1,3-benzodioxol-5-yl)-2-(6-hydroxy-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one

C27H18N2O6 — CID 11812647

IUPAC3-(1,3-benzodioxol-5-yl)-2-(6-hydroxy-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESO=C(c1cc2ccc(O)cc2o1)N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C27H18N2O6/c30-16-7-5-14-9-23(35-21(14)11-16)27(32)29-12-18-24(28-19-4-2-1-3-17(19)26(18)31)25(29)15-6-8-20-22(10-15)34-13-33-20/h1-11,25,30H,12-13H2,(H,28,31)
InChIKeyRISQKYKOQGWYDC-UHFFFAOYSA-N
MW466.45 g/mol
LogP4.45
Rot. Bonds2

About 3-(1,3-benzodioxol-5-yl)-2-(6-hydroxy-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one

3-(1,3-benzodioxol-5-yl)-2-(6-hydroxy-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (PubChem CID 11812647) has the molecular formula C27H18N2O6 and a molecular weight of 466.45 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-(6-hydroxy-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-(6-hydroxy-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
PubChem CID11812647
Molecular FormulaC27H18N2O6
Molecular Weight466.45 g/mol
Exact Mass466.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-(6-hydroxy-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESO=C(c1cc2ccc(O)cc2o1)N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C27H18N2O6/c30-16-7-5-14-9-23(35-21(14)11-16)27(32)29-12-18-24(28-19-4-2-1-3-17(19)26(18)31)25(29)15-6-8-20-22(10-15)34-13-33-20/h1-11,25,30H,12-13H2,(H,28,31)
InChIKeyRISQKYKOQGWYDC-UHFFFAOYSA-N
XLogP4.45
TPSA105.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-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-(4-hydroxymethyl-phenyl)-furan-2-carbonyl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11145600
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
CID 10951441
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]-benzaldehyde
CID 10983963
3-Benzo[1,3]dioxol-5-yl-2-[5-(4-methoxy-phenyl)-furan-2-carbonyl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11071221

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(6-hydroxy-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(6-hydroxy-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (CID 11812647) is 3-(1,3-benzodioxol-5-yl)-2-(6-hydroxy-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-(6-hydroxy-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-(6-hydroxy-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is O=C(c1cc2ccc(O)cc2o1)N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-(6-hydroxy-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The InChIKey is RISQKYKOQGWYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O6/c30-16-7-5-14-9-23(35-21(14)11-16)27(32)29-12-18-24(28-19-4-2-1-3-17(19)26(18)31)25(29)15-6-8-20-22(10-15)34-13-33-20/h1-11,25,30H,12-13H2,(H,28,31).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-(6-hydroxy-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
3-(1,3-benzodioxol-5-yl)-2-(6-hydroxy-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one has a molecular weight of 466.45 g/mol, XLogP of 4.45, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-(6-hydroxy-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is sourced from PubChem (CID 11812647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).