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

C29H19N3O7 — CID 10994934

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

3-(1,3-benzodioxol-5-yl)-2-[5-(4-nitrophenyl)furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (PubChem CID 10994934) has the molecular formula C29H19N3O7 and a molecular weight of 521.49 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-[5-(4-nitrophenyl)furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-2-[5-(4-nitrophenyl)furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
• PubChem CID: 10994934
• Molecular Formula: C29H19N3O7
• Molecular Weight: 521.49 g/mol
• Exact Mass: 521.12
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-2-[5-(4-nitrophenyl)furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
• SMILES: O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H19N3O7/c33-28-19-3-1-2-4-21(19)30-26-20(28)14-31(27(26)17-7-10-23-25(13-17)38-15-37-23)29(34)24-12-11-22(39-24)16-5-8-18(9-6-16)32(35)36/h1-13,27H,14-15H2,(H,30,33)
• InChIKey: BYZNVDZRIPNYSS-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 127.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.49
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-[5-(4-nitrophenyl)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-nitrophenyl)furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (CID 10994934) is 3-(1,3-benzodioxol-5-yl)-2-[5-(4-nitrophenyl)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-nitrophenyl)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-nitrophenyl)furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-[5-(4-nitrophenyl)furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?

The InChIKey is BYZNVDZRIPNYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N3O7/c33-28-19-3-1-2-4-21(19)30-26-20(28)14-31(27(26)17-7-10-23-25(13-17)38-15-37-23)29(34)24-12-11-22(39-24)16-5-8-18(9-6-16)32(35)36/h1-13,27H,14-15H2,(H,30,33).

What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-[5-(4-nitrophenyl)furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?

3-(1,3-benzodioxol-5-yl)-2-[5-(4-nitrophenyl)furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one has a molecular weight of 521.49 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-2-[5-(4-nitrophenyl)furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is sourced from PubChem (CID 10994934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).