5,7-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one

C31H32N8O3 — CID 3195838

About 5,7-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one

5,7-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one (PubChem CID 3195838) has the molecular formula C31H32N8O3 and a molecular weight of 564.65 g/mol. Its IUPAC name is 5,7-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 5,7-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
• PubChem CID: 3195838
• Molecular Formula: C31H32N8O3
• Molecular Weight: 564.65 g/mol
• Exact Mass: 564.26
• IUPAC Name: 5,7-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
• SMILES: Cc1cc(C)c2cc(C(c3nnnn3CCc3ccccc3)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=O)[nH]c2c1
• InChI: InChI=1S/C31H32N8O3/c1-21-18-22(2)26-20-27(31(40)32-28(26)19-21)29(30-33-34-35-38(30)13-12-23-6-4-3-5-7-23)37-16-14-36(15-17-37)24-8-10-25(11-9-24)39(41)42/h3-11,18-20,29H,12-17H2,1-2H3,(H,32,40)
• InChIKey: VMGUFKTWIIPFTH-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 126.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.65
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 5,7-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one?

The IUPAC name of 5,7-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one (CID 3195838) is 5,7-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one.

What is the SMILES notation for 5,7-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one?

The canonical SMILES for 5,7-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one is Cc1cc(C)c2cc(C(c3nnnn3CCc3ccccc3)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=O)[nH]c2c1.

What is the InChIKey of 5,7-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one?

The InChIKey is VMGUFKTWIIPFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O3/c1-21-18-22(2)26-20-27(31(40)32-28(26)19-21)29(30-33-34-35-38(30)13-12-23-6-4-3-5-7-23)37-16-14-36(15-17-37)24-8-10-25(11-9-24)39(41)42/h3-11,18-20,29H,12-17H2,1-2H3,(H,32,40).

What are the key properties of 5,7-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one?

5,7-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one has a molecular weight of 564.65 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 3195838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).