3-ethoxycarbonyl-1-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-2H-pyridine-5-carboxylic acid

C32H41N3O9 — CID 70471342

About 3-ethoxycarbonyl-1-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-2H-pyridine-5-carboxylic acid

3-ethoxycarbonyl-1-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-2H-pyridine-5-carboxylic acid (PubChem CID 70471342) has the molecular formula C32H41N3O9 and a molecular weight of 611.69 g/mol. Its IUPAC name is 3-ethoxycarbonyl-1-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-2H-pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-ethoxycarbonyl-1-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-2H-pyridine-5-carboxylic acid
• PubChem CID: 70471342
• Molecular Formula: C32H41N3O9
• Molecular Weight: 611.69 g/mol
• Exact Mass: 611.28
• IUPAC Name: 3-ethoxycarbonyl-1-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-2H-pyridine-5-carboxylic acid
• SMILES: CCOC(=O)C1=C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C(C)N(CCCOc2ccc(OCC(O)CNC(C)C)cc2)C1C
• InChI: InChI=1S/C32H41N3O9/c1-6-42-32(39)29-22(5)34(21(4)28(31(37)38)30(29)23-9-7-10-24(17-23)35(40)41)15-8-16-43-26-11-13-27(14-12-26)44-19-25(36)18-33-20(2)3/h7,9-14,17,20,22,25,33,36H,6,8,15-16,18-19H2,1-5H3,(H,37,38)
• InChIKey: AENOKNVVJFUCRW-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 160.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.69
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 3-ethoxycarbonyl-1-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-2H-pyridine-5-carboxylic acid?

The IUPAC name of 3-ethoxycarbonyl-1-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-2H-pyridine-5-carboxylic acid (CID 70471342) is 3-ethoxycarbonyl-1-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-2H-pyridine-5-carboxylic acid.

What is the SMILES notation for 3-ethoxycarbonyl-1-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-2H-pyridine-5-carboxylic acid?

The canonical SMILES for 3-ethoxycarbonyl-1-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-2H-pyridine-5-carboxylic acid is CCOC(=O)C1=C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C(C)N(CCCOc2ccc(OCC(O)CNC(C)C)cc2)C1C.

What is the InChIKey of 3-ethoxycarbonyl-1-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-2H-pyridine-5-carboxylic acid?

The InChIKey is AENOKNVVJFUCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O9/c1-6-42-32(39)29-22(5)34(21(4)28(31(37)38)30(29)23-9-7-10-24(17-23)35(40)41)15-8-16-43-26-11-13-27(14-12-26)44-19-25(36)18-33-20(2)3/h7,9-14,17,20,22,25,33,36H,6,8,15-16,18-19H2,1-5H3,(H,37,38).

What are the key properties of 3-ethoxycarbonyl-1-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-2H-pyridine-5-carboxylic acid?

3-ethoxycarbonyl-1-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-2H-pyridine-5-carboxylic acid has a molecular weight of 611.69 g/mol, XLogP of 4.18, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxycarbonyl-1-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 70471342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).