[1-(dimethylamino)-3-[1-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]cyclopropyl]-3-oxopropylidene]-dimethylazanium

C29H32FN4O3+ — CID 71011681

About [1-(dimethylamino)-3-[1-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]cyclopropyl]-3-oxopropylidene]-dimethylazanium

[1-(dimethylamino)-3-[1-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]cyclopropyl]-3-oxopropylidene]-dimethylazanium (PubChem CID 71011681) has the molecular formula C29H32FN4O3+ and a molecular weight of 503.60 g/mol. Its IUPAC name is [1-(dimethylamino)-3-[1-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]cyclopropyl]-3-oxopropylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [1-(dimethylamino)-3-[1-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]cyclopropyl]-3-oxopropylidene]-dimethylazanium
• PubChem CID: 71011681
• Molecular Formula: C29H32FN4O3+
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: [1-(dimethylamino)-3-[1-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]cyclopropyl]-3-oxopropylidene]-dimethylazanium
• SMILES: CN(C)C(CC(=O)C1(c2c3c(c(O)c4ncc(Cc5ccc(F)cc5)cc24)C(=O)N(C)C3)CC1)=[N+](C)C
• InChI: InChI=1S/C29H31FN4O3/c1-32(2)23(33(3)4)14-22(35)29(10-11-29)25-20-13-18(12-17-6-8-19(30)9-7-17)15-31-26(20)27(36)24-21(25)16-34(5)28(24)37/h6-9,13,15H,10-12,14,16H2,1-5H3/p+1
• InChIKey: LYVJRJSHZKERQZ-UHFFFAOYSA-O
• XLogP: 3.48
• TPSA: 76.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(dimethylamino)-3-[1-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]cyclopropyl]-3-oxopropylidene]-dimethylazanium?

The IUPAC name of [1-(dimethylamino)-3-[1-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]cyclopropyl]-3-oxopropylidene]-dimethylazanium (CID 71011681) is [1-(dimethylamino)-3-[1-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]cyclopropyl]-3-oxopropylidene]-dimethylazanium.

What is the SMILES notation for [1-(dimethylamino)-3-[1-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]cyclopropyl]-3-oxopropylidene]-dimethylazanium?

The canonical SMILES for [1-(dimethylamino)-3-[1-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]cyclopropyl]-3-oxopropylidene]-dimethylazanium is CN(C)C(CC(=O)C1(c2c3c(c(O)c4ncc(Cc5ccc(F)cc5)cc24)C(=O)N(C)C3)CC1)=[N+](C)C.

What is the InChIKey of [1-(dimethylamino)-3-[1-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]cyclopropyl]-3-oxopropylidene]-dimethylazanium?

The InChIKey is LYVJRJSHZKERQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H31FN4O3/c1-32(2)23(33(3)4)14-22(35)29(10-11-29)25-20-13-18(12-17-6-8-19(30)9-7-17)15-31-26(20)27(36)24-21(25)16-34(5)28(24)37/h6-9,13,15H,10-12,14,16H2,1-5H3/p+1.

What are the key properties of [1-(dimethylamino)-3-[1-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]cyclopropyl]-3-oxopropylidene]-dimethylazanium?

[1-(dimethylamino)-3-[1-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]cyclopropyl]-3-oxopropylidene]-dimethylazanium has a molecular weight of 503.60 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(dimethylamino)-3-[1-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]cyclopropyl]-3-oxopropylidene]-dimethylazanium is sourced from PubChem (CID 71011681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).