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

C30H22N2O6 — CID 11145600

IUPAC3-(1,3-benzodioxol-5-yl)-2-[5-[4-(hydroxymethyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESO=C(c1ccc(-c2ccc(CO)cc2)o1)N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C30H22N2O6/c33-15-17-5-7-18(8-6-17)23-11-12-25(38-23)30(35)32-14-21-27(31-22-4-2-1-3-20(22)29(21)34)28(32)19-9-10-24-26(13-19)37-16-36-24/h1-13,28,33H,14-16H2,(H,31,34)
InChIKeyLXJUNQOQDJHUIO-UHFFFAOYSA-N
MW506.51 g/mol
LogP4.75
Rot. Bonds4

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

3-(1,3-benzodioxol-5-yl)-2-[5-[4-(hydroxymethyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (PubChem CID 11145600) 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-(hydroxymethyl)phenyl]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-(hydroxymethyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
PubChem CID11145600
Molecular FormulaC30H22N2O6
Molecular Weight506.51 g/mol
Exact Mass506.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-[5-[4-(hydroxymethyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESO=C(c1ccc(-c2ccc(CO)cc2)o1)N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C30H22N2O6/c33-15-17-5-7-18(8-6-17)23-11-12-25(38-23)30(35)32-14-21-27(31-22-4-2-1-3-20(22)29(21)34)28(32)19-9-10-24-26(13-19)37-16-36-24/h1-13,28,33H,14-16H2,(H,31,34)
InChIKeyLXJUNQOQDJHUIO-UHFFFAOYSA-N
XLogP4.75
TPSA105.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 54.75
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-(hydroxymethyl)phenyl]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-(hydroxymethyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (CID 11145600) is 3-(1,3-benzodioxol-5-yl)-2-[5-[4-(hydroxymethyl)phenyl]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-(hydroxymethyl)phenyl]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-(hydroxymethyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is O=C(c1ccc(-c2ccc(CO)cc2)o1)N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-[5-[4-(hydroxymethyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The InChIKey is LXJUNQOQDJHUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O6/c33-15-17-5-7-18(8-6-17)23-11-12-25(38-23)30(35)32-14-21-27(31-22-4-2-1-3-20(22)29(21)34)28(32)19-9-10-24-26(13-19)37-16-36-24/h1-13,28,33H,14-16H2,(H,31,34).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-[5-[4-(hydroxymethyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
3-(1,3-benzodioxol-5-yl)-2-[5-[4-(hydroxymethyl)phenyl]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 4.75, 4 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-(hydroxymethyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is sourced from PubChem (CID 11145600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).