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

C31H22N2O7 — CID 11092703

IUPACmethyl 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(=O)N3Cc4c([nH]c5ccccc5c4=O)C3c3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C31H22N2O7/c1-37-31(36)18-8-6-17(7-9-18)23-12-13-25(40-23)30(35)33-15-21-27(32-22-5-3-2-4-20(22)29(21)34)28(33)19-10-11-24-26(14-19)39-16-38-24/h2-14,28H,15-16H2,1H3,(H,32,34)
InChIKeyUIWAWEHKXPOTBJ-UHFFFAOYSA-N
MW534.52 g/mol
LogP5.05
Rot. Bonds4

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

methyl 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzoate (PubChem CID 11092703) has the molecular formula C31H22N2O7 and a molecular weight of 534.52 g/mol. Its IUPAC name is methyl 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzoate
PubChem CID11092703
Molecular FormulaC31H22N2O7
Molecular Weight534.52 g/mol
Exact Mass534.14
IUPAC Namemethyl 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(=O)N3Cc4c([nH]c5ccccc5c4=O)C3c3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C31H22N2O7/c1-37-31(36)18-8-6-17(7-9-18)23-12-13-25(40-23)30(35)33-15-21-27(32-22-5-3-2-4-20(22)29(21)34)28(33)19-10-11-24-26(14-19)39-16-38-24/h2-14,28H,15-16H2,1H3,(H,32,34)
InChIKeyUIWAWEHKXPOTBJ-UHFFFAOYSA-N
XLogP5.05
TPSA111.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.52
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzoate (CID 11092703) is methyl 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(C(=O)N3Cc4c([nH]c5ccccc5c4=O)C3c3ccc4c(c3)OCO4)o2)cc1.
What is the InChIKey of methyl 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzoate?
The InChIKey is UIWAWEHKXPOTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2O7/c1-37-31(36)18-8-6-17(7-9-18)23-12-13-25(40-23)30(35)33-15-21-27(32-22-5-3-2-4-20(22)29(21)34)28(33)19-10-11-24-26(14-19)39-16-38-24/h2-14,28H,15-16H2,1H3,(H,32,34).
What are the key properties of methyl 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzoate?
methyl 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzoate has a molecular weight of 534.52 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzoate is sourced from PubChem (CID 11092703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).