5-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid

C35H37N3O6 — CID 100818731

About 5-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid

5-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid (PubChem CID 100818731) has the molecular formula C35H37N3O6 and a molecular weight of 595.70 g/mol. Its IUPAC name is 5-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid
• PubChem CID: 100818731
• Molecular Formula: C35H37N3O6
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.27
• IUPAC Name: 5-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid
• SMILES: Cc1nc(C)c(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)c(-c2cccc([N+](=O)[O-])c2)c1C(=O)O
• InChI: InChI=1S/C35H37N3O6/c1-23-30(33(39)40)32(27-17-12-18-28(21-27)38(42)43)31(24(2)36-23)34(41)44-35(3,4)22-37(5)20-19-29(25-13-8-6-9-14-25)26-15-10-7-11-16-26/h6-18,21,29H,19-20,22H2,1-5H3,(H,39,40)
• InChIKey: XJPFRTCYDMQXMM-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 122.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 5-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid?

The IUPAC name of 5-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid (CID 100818731) is 5-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid?

The canonical SMILES for 5-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid is Cc1nc(C)c(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)c(-c2cccc([N+](=O)[O-])c2)c1C(=O)O.

What is the InChIKey of 5-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid?

The InChIKey is XJPFRTCYDMQXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O6/c1-23-30(33(39)40)32(27-17-12-18-28(21-27)38(42)43)31(24(2)36-23)34(41)44-35(3,4)22-37(5)20-19-29(25-13-8-6-9-14-25)26-15-10-7-11-16-26/h6-18,21,29H,19-20,22H2,1-5H3,(H,39,40).

What are the key properties of 5-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid?

5-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid has a molecular weight of 595.70 g/mol, XLogP of 7.06, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 100818731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).