1-[3-[4-(4-methyl-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]propyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione

C27H31N7O3 — CID 130328513

About 1-[3-[4-(4-methyl-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]propyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione

1-[3-[4-(4-methyl-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]propyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione (PubChem CID 130328513) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is 1-[3-[4-(4-methyl-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]propyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione.

Molecular Properties

• Compound Name: 1-[3-[4-(4-methyl-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]propyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione
• PubChem CID: 130328513
• Molecular Formula: C27H31N7O3
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.25
• IUPAC Name: 1-[3-[4-(4-methyl-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]propyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione
• SMILES: Cc1ccc(N2CCN(CCCn3c4c(n[n+]3[O-])C(=O)c3ncccc3C4=O)CC2)cc1N1CCCC1
• InChI: InChI=1S/C27H31N7O3/c1-19-7-8-20(18-22(19)32-11-2-3-12-32)31-16-14-30(15-17-31)10-5-13-33-25-24(29-34(33)37)27(36)23-21(26(25)35)6-4-9-28-23/h4,6-9,18H,2-3,5,10-17H2,1H3
• InChIKey: AZKVRFDVJLEXMP-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 101.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-methyl-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]propyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione?

The IUPAC name of 1-[3-[4-(4-methyl-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]propyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione (CID 130328513) is 1-[3-[4-(4-methyl-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]propyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione.

What is the SMILES notation for 1-[3-[4-(4-methyl-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]propyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione?

The canonical SMILES for 1-[3-[4-(4-methyl-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]propyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione is Cc1ccc(N2CCN(CCCn3c4c(n[n+]3[O-])C(=O)c3ncccc3C4=O)CC2)cc1N1CCCC1.

What is the InChIKey of 1-[3-[4-(4-methyl-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]propyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione?

The InChIKey is AZKVRFDVJLEXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-19-7-8-20(18-22(19)32-11-2-3-12-32)31-16-14-30(15-17-31)10-5-13-33-25-24(29-34(33)37)27(36)23-21(26(25)35)6-4-9-28-23/h4,6-9,18H,2-3,5,10-17H2,1H3.

What are the key properties of 1-[3-[4-(4-methyl-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]propyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione?

1-[3-[4-(4-methyl-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]propyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione has a molecular weight of 501.59 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(4-methyl-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]propyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione is sourced from PubChem (CID 130328513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).