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

C29H20N2O6 — CID 11145432

IUPAC3-(1,3-benzodioxol-5-yl)-2-[5-(4-hydroxyphenyl)furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESO=C(c1ccc(-c2ccc(O)cc2)o1)N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C29H20N2O6/c32-18-8-5-16(6-9-18)22-11-12-24(37-22)29(34)31-14-20-26(30-21-4-2-1-3-19(21)28(20)33)27(31)17-7-10-23-25(13-17)36-15-35-23/h1-13,27,32H,14-15H2,(H,30,33)
InChIKeyFMOZDELGJWKWRP-UHFFFAOYSA-N
MW492.49 g/mol
LogP4.97
Rot. Bonds3

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

3-(1,3-benzodioxol-5-yl)-2-[5-(4-hydroxyphenyl)furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (PubChem CID 11145432) has the molecular formula C29H20N2O6 and a molecular weight of 492.49 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-[5-(4-hydroxyphenyl)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-hydroxyphenyl)furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
PubChem CID11145432
Molecular FormulaC29H20N2O6
Molecular Weight492.49 g/mol
Exact Mass492.13
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-[5-(4-hydroxyphenyl)furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESO=C(c1ccc(-c2ccc(O)cc2)o1)N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C29H20N2O6/c32-18-8-5-16(6-9-18)22-11-12-24(37-22)29(34)31-14-20-26(30-21-4-2-1-3-19(21)28(20)33)27(31)17-7-10-23-25(13-17)36-15-35-23/h1-13,27,32H,14-15H2,(H,30,33)
InChIKeyFMOZDELGJWKWRP-UHFFFAOYSA-N
XLogP4.97
TPSA105.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 54.97
H-Bond Donors ≤ 52
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-hydroxyphenyl)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-hydroxyphenyl)furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (CID 11145432) is 3-(1,3-benzodioxol-5-yl)-2-[5-(4-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is O=C(c1ccc(-c2ccc(O)cc2)o1)N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-[5-(4-hydroxyphenyl)furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The InChIKey is FMOZDELGJWKWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2O6/c32-18-8-5-16(6-9-18)22-11-12-24(37-22)29(34)31-14-20-26(30-21-4-2-1-3-19(21)28(20)33)27(31)17-7-10-23-25(13-17)36-15-35-23/h1-13,27,32H,14-15H2,(H,30,33).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-[5-(4-hydroxyphenyl)furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
3-(1,3-benzodioxol-5-yl)-2-[5-(4-hydroxyphenyl)furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one has a molecular weight of 492.49 g/mol, XLogP of 4.97, 3 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-[5-(4-hydroxyphenyl)furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is sourced from PubChem (CID 11145432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).