3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one

C27H30N8O3 — CID 3182451

About 3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one

3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3182451) has the molecular formula C27H30N8O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is 3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 3182451
• Molecular Formula: C27H30N8O3
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.24
• IUPAC Name: 3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
• SMILES: Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2c1
• InChI: InChI=1S/C27H30N8O3/c1-18-6-11-24-19(16-18)17-23(27(36)28-24)25(26-29-30-31-34(26)21-4-2-3-5-21)33-14-12-32(13-15-33)20-7-9-22(10-8-20)35(37)38/h6-11,16-17,21,25H,2-5,12-15H2,1H3,(H,28,36)
• InChIKey: PVEQRGONKHLVNS-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 126.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	3.76
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 3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one (CID 3182451) is 3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2c1.

What is the InChIKey of 3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?

The InChIKey is PVEQRGONKHLVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O3/c1-18-6-11-24-19(16-18)17-23(27(36)28-24)25(26-29-30-31-34(26)21-4-2-3-5-21)33-14-12-32(13-15-33)20-7-9-22(10-8-20)35(37)38/h6-11,16-17,21,25H,2-5,12-15H2,1H3,(H,28,36).

What are the key properties of 3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?

3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 514.59 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3182451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).