3-[5-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]pentylcarbamoyl]-1,2,6-trimethyl-4-(3-nitrophenyl)-2H-pyridine-5-carboxylic acid

C31H37N5O7 — CID 70471987

About 3-[5-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]pentylcarbamoyl]-1,2,6-trimethyl-4-(3-nitrophenyl)-2H-pyridine-5-carboxylic acid

3-[5-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]pentylcarbamoyl]-1,2,6-trimethyl-4-(3-nitrophenyl)-2H-pyridine-5-carboxylic acid (PubChem CID 70471987) has the molecular formula C31H37N5O7 and a molecular weight of 591.67 g/mol. Its IUPAC name is 3-[5-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]pentylcarbamoyl]-1,2,6-trimethyl-4-(3-nitrophenyl)-2H-pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[5-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]pentylcarbamoyl]-1,2,6-trimethyl-4-(3-nitrophenyl)-2H-pyridine-5-carboxylic acid
• PubChem CID: 70471987
• Molecular Formula: C31H37N5O7
• Molecular Weight: 591.67 g/mol
• Exact Mass: 591.27
• IUPAC Name: 3-[5-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]pentylcarbamoyl]-1,2,6-trimethyl-4-(3-nitrophenyl)-2H-pyridine-5-carboxylic acid
• SMILES: CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)=C(C(=O)NCCCCCNCC(O)COc2ccccc2C#N)C(C)N1C
• InChI: InChI=1S/C31H37N5O7/c1-20-27(29(28(31(39)40)21(2)35(20)3)22-11-9-12-24(16-22)36(41)42)30(38)34-15-8-4-7-14-33-18-25(37)19-43-26-13-6-5-10-23(26)17-32/h5-6,9-13,16,20,25,33,37H,4,7-8,14-15,18-19H2,1-3H3,(H,34,38)(H,39,40)
• InChIKey: UMZBMWYMSKDZIK-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 178.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.67
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[5-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]pentylcarbamoyl]-1,2,6-trimethyl-4-(3-nitrophenyl)-2H-pyridine-5-carboxylic acid?

The IUPAC name of 3-[5-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]pentylcarbamoyl]-1,2,6-trimethyl-4-(3-nitrophenyl)-2H-pyridine-5-carboxylic acid (CID 70471987) is 3-[5-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]pentylcarbamoyl]-1,2,6-trimethyl-4-(3-nitrophenyl)-2H-pyridine-5-carboxylic acid.

What is the SMILES notation for 3-[5-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]pentylcarbamoyl]-1,2,6-trimethyl-4-(3-nitrophenyl)-2H-pyridine-5-carboxylic acid?

The canonical SMILES for 3-[5-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]pentylcarbamoyl]-1,2,6-trimethyl-4-(3-nitrophenyl)-2H-pyridine-5-carboxylic acid is CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)=C(C(=O)NCCCCCNCC(O)COc2ccccc2C#N)C(C)N1C.

What is the InChIKey of 3-[5-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]pentylcarbamoyl]-1,2,6-trimethyl-4-(3-nitrophenyl)-2H-pyridine-5-carboxylic acid?

The InChIKey is UMZBMWYMSKDZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O7/c1-20-27(29(28(31(39)40)21(2)35(20)3)22-11-9-12-24(16-22)36(41)42)30(38)34-15-8-4-7-14-33-18-25(37)19-43-26-13-6-5-10-23(26)17-32/h5-6,9-13,16,20,25,33,37H,4,7-8,14-15,18-19H2,1-3H3,(H,34,38)(H,39,40).

What are the key properties of 3-[5-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]pentylcarbamoyl]-1,2,6-trimethyl-4-(3-nitrophenyl)-2H-pyridine-5-carboxylic acid?

3-[5-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]pentylcarbamoyl]-1,2,6-trimethyl-4-(3-nitrophenyl)-2H-pyridine-5-carboxylic acid has a molecular weight of 591.67 g/mol, XLogP of 3.23, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]pentylcarbamoyl]-1,2,6-trimethyl-4-(3-nitrophenyl)-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 70471987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).