octyl 1-carbamoyl-5-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3-carboxylate

C26H35N3O5 — CID 154479253

About octyl 1-carbamoyl-5-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3-carboxylate

octyl 1-carbamoyl-5-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3-carboxylate (PubChem CID 154479253) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is octyl 1-carbamoyl-5-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: octyl 1-carbamoyl-5-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3-carboxylate
• PubChem CID: 154479253
• Molecular Formula: C26H35N3O5
• Molecular Weight: 469.58 g/mol
• Exact Mass: 469.26
• IUPAC Name: octyl 1-carbamoyl-5-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3-carboxylate
• SMILES: CCCCCCCCOC(=O)C1=C(C)N(C(N)=O)C(C)=C(C2CC2)C1c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C26H35N3O5/c1-4-5-6-7-8-11-16-34-25(30)23-18(3)28(26(27)31)17(2)22(19-14-15-19)24(23)20-12-9-10-13-21(20)29(32)33/h9-10,12-13,19,24H,4-8,11,14-16H2,1-3H3,(H2,27,31)
• InChIKey: GKGQYOOEFHTOHQ-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 115.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.58
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 octyl 1-carbamoyl-5-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3-carboxylate?

The IUPAC name of octyl 1-carbamoyl-5-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3-carboxylate (CID 154479253) is octyl 1-carbamoyl-5-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3-carboxylate.

What is the SMILES notation for octyl 1-carbamoyl-5-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3-carboxylate?

The canonical SMILES for octyl 1-carbamoyl-5-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3-carboxylate is CCCCCCCCOC(=O)C1=C(C)N(C(N)=O)C(C)=C(C2CC2)C1c1ccccc1[N+](=O)[O-].

What is the InChIKey of octyl 1-carbamoyl-5-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3-carboxylate?

The InChIKey is GKGQYOOEFHTOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-4-5-6-7-8-11-16-34-25(30)23-18(3)28(26(27)31)17(2)22(19-14-15-19)24(23)20-12-9-10-13-21(20)29(32)33/h9-10,12-13,19,24H,4-8,11,14-16H2,1-3H3,(H2,27,31).

What are the key properties of octyl 1-carbamoyl-5-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3-carboxylate?

octyl 1-carbamoyl-5-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3-carboxylate has a molecular weight of 469.58 g/mol, XLogP of 5.93, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for octyl 1-carbamoyl-5-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3-carboxylate is sourced from PubChem (CID 154479253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).