4-[2-[4-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]butoxy]-5-nitrophenyl]-1,4-diethyl-2,6-dimethylpyridine-3,5-dicarboxylic acid

C33H40N4O9 — CID 70457573

About 4-[2-[4-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]butoxy]-5-nitrophenyl]-1,4-diethyl-2,6-dimethylpyridine-3,5-dicarboxylic acid

4-[2-[4-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]butoxy]-5-nitrophenyl]-1,4-diethyl-2,6-dimethylpyridine-3,5-dicarboxylic acid (PubChem CID 70457573) has the molecular formula C33H40N4O9 and a molecular weight of 636.70 g/mol. Its IUPAC name is 4-[2-[4-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]butoxy]-5-nitrophenyl]-1,4-diethyl-2,6-dimethylpyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]butoxy]-5-nitrophenyl]-1,4-diethyl-2,6-dimethylpyridine-3,5-dicarboxylic acid
• PubChem CID: 70457573
• Molecular Formula: C33H40N4O9
• Molecular Weight: 636.70 g/mol
• Exact Mass: 636.28
• IUPAC Name: 4-[2-[4-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]butoxy]-5-nitrophenyl]-1,4-diethyl-2,6-dimethylpyridine-3,5-dicarboxylic acid
• SMILES: CCN1C(C)=C(C(=O)O)C(CC)(c2cc([N+](=O)[O-])ccc2OCCCCNCC(O)COc2ccccc2C#N)C(C(=O)O)=C1C
• InChI: InChI=1S/C33H40N4O9/c1-5-33(29(31(39)40)21(3)36(6-2)22(4)30(33)32(41)42)26-17-24(37(43)44)13-14-28(26)45-16-10-9-15-35-19-25(38)20-46-27-12-8-7-11-23(27)18-34/h7-8,11-14,17,25,35,38H,5-6,9-10,15-16,19-20H2,1-4H3,(H,39,40)(H,41,42)
• InChIKey: MRPRWMWGVGBHNL-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 195.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.70
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	4
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 4-[2-[4-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]butoxy]-5-nitrophenyl]-1,4-diethyl-2,6-dimethylpyridine-3,5-dicarboxylic acid?

The IUPAC name of 4-[2-[4-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]butoxy]-5-nitrophenyl]-1,4-diethyl-2,6-dimethylpyridine-3,5-dicarboxylic acid (CID 70457573) is 4-[2-[4-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]butoxy]-5-nitrophenyl]-1,4-diethyl-2,6-dimethylpyridine-3,5-dicarboxylic acid.

What is the SMILES notation for 4-[2-[4-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]butoxy]-5-nitrophenyl]-1,4-diethyl-2,6-dimethylpyridine-3,5-dicarboxylic acid?

The canonical SMILES for 4-[2-[4-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]butoxy]-5-nitrophenyl]-1,4-diethyl-2,6-dimethylpyridine-3,5-dicarboxylic acid is CCN1C(C)=C(C(=O)O)C(CC)(c2cc([N+](=O)[O-])ccc2OCCCCNCC(O)COc2ccccc2C#N)C(C(=O)O)=C1C.

What is the InChIKey of 4-[2-[4-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]butoxy]-5-nitrophenyl]-1,4-diethyl-2,6-dimethylpyridine-3,5-dicarboxylic acid?

The InChIKey is MRPRWMWGVGBHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O9/c1-5-33(29(31(39)40)21(3)36(6-2)22(4)30(33)32(41)42)26-17-24(37(43)44)13-14-28(26)45-16-10-9-15-35-19-25(38)20-46-27-12-8-7-11-23(27)18-34/h7-8,11-14,17,25,35,38H,5-6,9-10,15-16,19-20H2,1-4H3,(H,39,40)(H,41,42).

What are the key properties of 4-[2-[4-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]butoxy]-5-nitrophenyl]-1,4-diethyl-2,6-dimethylpyridine-3,5-dicarboxylic acid?

4-[2-[4-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]butoxy]-5-nitrophenyl]-1,4-diethyl-2,6-dimethylpyridine-3,5-dicarboxylic acid has a molecular weight of 636.70 g/mol, XLogP of 4.36, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]butoxy]-5-nitrophenyl]-1,4-diethyl-2,6-dimethylpyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 70457573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).