3-[(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one

C26H30N8O3 — CID 3150138

About 3-[(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one

3-[(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 3150138) has the molecular formula C26H30N8O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is 3-[(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
• PubChem CID: 3150138
• Molecular Formula: C26H30N8O3
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.24
• IUPAC Name: 3-[(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
• SMILES: Cc1cccc2cc(C(c3nnnn3C(C)(C)C)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=O)[nH]c12
• InChI: InChI=1S/C26H30N8O3/c1-17-6-5-7-18-16-21(25(35)27-22(17)18)23(24-28-29-30-33(24)26(2,3)4)32-14-12-31(13-15-32)19-8-10-20(11-9-19)34(36)37/h5-11,16,23H,12-15H2,1-4H3,(H,27,35)
• InChIKey: FMFDVVNATOCGIV-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 126.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	3.40
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-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one (CID 3150138) is 3-[(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one is Cc1cccc2cc(C(c3nnnn3C(C)(C)C)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=O)[nH]c12.

What is the InChIKey of 3-[(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one?

The InChIKey is FMFDVVNATOCGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3/c1-17-6-5-7-18-16-21(25(35)27-22(17)18)23(24-28-29-30-33(24)26(2,3)4)32-14-12-31(13-15-32)19-8-10-20(11-9-19)34(36)37/h5-11,16,23H,12-15H2,1-4H3,(H,27,35).

What are the key properties of 3-[(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one?

3-[(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 502.58 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3150138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).