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

C30H22N2O6 — CID 11071221

IUPAC3-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESCOc1ccc(-c2ccc(C(=O)N3Cc4c([nH]c5ccccc5c4=O)C3c3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C30H22N2O6/c1-35-19-9-6-17(7-10-19)23-12-13-25(38-23)30(34)32-15-21-27(31-22-5-3-2-4-20(22)29(21)33)28(32)18-8-11-24-26(14-18)37-16-36-24/h2-14,28H,15-16H2,1H3,(H,31,33)
InChIKeyMQVTTZZNSGJGES-UHFFFAOYSA-N
MW506.51 g/mol
LogP5.27
Rot. Bonds4

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

3-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (PubChem CID 11071221) has the molecular formula C30H22N2O6 and a molecular weight of 506.51 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
PubChem CID11071221
Molecular FormulaC30H22N2O6
Molecular Weight506.51 g/mol
Exact Mass506.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESCOc1ccc(-c2ccc(C(=O)N3Cc4c([nH]c5ccccc5c4=O)C3c3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C30H22N2O6/c1-35-19-9-6-17(7-10-19)23-12-13-25(38-23)30(34)32-15-21-27(31-22-5-3-2-4-20(22)29(21)33)28(32)18-8-11-24-26(14-18)37-16-36-24/h2-14,28H,15-16H2,1H3,(H,31,33)
InChIKeyMQVTTZZNSGJGES-UHFFFAOYSA-N
XLogP5.27
TPSA94.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.51
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (CID 11071221) is 3-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)furan-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-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is COc1ccc(-c2ccc(C(=O)N3Cc4c([nH]c5ccccc5c4=O)C3c3ccc4c(c3)OCO4)o2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The InChIKey is MQVTTZZNSGJGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O6/c1-35-19-9-6-17(7-10-19)23-12-13-25(38-23)30(34)32-15-21-27(31-22-5-3-2-4-20(22)29(21)33)28(32)18-8-11-24-26(14-18)37-16-36-24/h2-14,28H,15-16H2,1H3,(H,31,33).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
3-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one has a molecular weight of 506.51 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is sourced from PubChem (CID 11071221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).