4-[1-[3-[4-(benzotriazol-1-yl)-2-methyl-6-nitroanilino]piperidin-1-yl]ethenyl]-1H-quinolin-2-one

C29H27N7O3 — CID 175632299

About 4-[1-[3-[4-(benzotriazol-1-yl)-2-methyl-6-nitroanilino]piperidin-1-yl]ethenyl]-1H-quinolin-2-one

4-[1-[3-[4-(benzotriazol-1-yl)-2-methyl-6-nitroanilino]piperidin-1-yl]ethenyl]-1H-quinolin-2-one (PubChem CID 175632299) has the molecular formula C29H27N7O3 and a molecular weight of 521.58 g/mol. Its IUPAC name is 4-[1-[3-[4-(benzotriazol-1-yl)-2-methyl-6-nitroanilino]piperidin-1-yl]ethenyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 4-[1-[3-[4-(benzotriazol-1-yl)-2-methyl-6-nitroanilino]piperidin-1-yl]ethenyl]-1H-quinolin-2-one
• PubChem CID: 175632299
• Molecular Formula: C29H27N7O3
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.22
• IUPAC Name: 4-[1-[3-[4-(benzotriazol-1-yl)-2-methyl-6-nitroanilino]piperidin-1-yl]ethenyl]-1H-quinolin-2-one
• SMILES: C=C(c1cc(=O)[nH]c2ccccc12)N1CCCC(Nc2c(C)cc(-n3nnc4ccccc43)cc2[N+](=O)[O-])C1
• InChI: InChI=1S/C29H27N7O3/c1-18-14-21(35-26-12-6-5-11-25(26)32-33-35)15-27(36(38)39)29(18)30-20-8-7-13-34(17-20)19(2)23-16-28(37)31-24-10-4-3-9-22(23)24/h3-6,9-12,14-16,20,30H,2,7-8,13,17H2,1H3,(H,31,37)
• InChIKey: DNBNBEDHBIIJNO-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 121.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[1-[3-[4-(benzotriazol-1-yl)-2-methyl-6-nitroanilino]piperidin-1-yl]ethenyl]-1H-quinolin-2-one?

The IUPAC name of 4-[1-[3-[4-(benzotriazol-1-yl)-2-methyl-6-nitroanilino]piperidin-1-yl]ethenyl]-1H-quinolin-2-one (CID 175632299) is 4-[1-[3-[4-(benzotriazol-1-yl)-2-methyl-6-nitroanilino]piperidin-1-yl]ethenyl]-1H-quinolin-2-one.

What is the SMILES notation for 4-[1-[3-[4-(benzotriazol-1-yl)-2-methyl-6-nitroanilino]piperidin-1-yl]ethenyl]-1H-quinolin-2-one?

The canonical SMILES for 4-[1-[3-[4-(benzotriazol-1-yl)-2-methyl-6-nitroanilino]piperidin-1-yl]ethenyl]-1H-quinolin-2-one is C=C(c1cc(=O)[nH]c2ccccc12)N1CCCC(Nc2c(C)cc(-n3nnc4ccccc43)cc2[N+](=O)[O-])C1.

What is the InChIKey of 4-[1-[3-[4-(benzotriazol-1-yl)-2-methyl-6-nitroanilino]piperidin-1-yl]ethenyl]-1H-quinolin-2-one?

The InChIKey is DNBNBEDHBIIJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O3/c1-18-14-21(35-26-12-6-5-11-25(26)32-33-35)15-27(36(38)39)29(18)30-20-8-7-13-34(17-20)19(2)23-16-28(37)31-24-10-4-3-9-22(23)24/h3-6,9-12,14-16,20,30H,2,7-8,13,17H2,1H3,(H,31,37).

What are the key properties of 4-[1-[3-[4-(benzotriazol-1-yl)-2-methyl-6-nitroanilino]piperidin-1-yl]ethenyl]-1H-quinolin-2-one?

4-[1-[3-[4-(benzotriazol-1-yl)-2-methyl-6-nitroanilino]piperidin-1-yl]ethenyl]-1H-quinolin-2-one has a molecular weight of 521.58 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-[4-(benzotriazol-1-yl)-2-methyl-6-nitroanilino]piperidin-1-yl]ethenyl]-1H-quinolin-2-one is sourced from PubChem (CID 175632299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).