2,6-dimethyl-4-(3-nitrophenyl)-5-[4-[(E)-3-[2-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]sulfanylbutoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid

C34H35N3O6S — CID 70416003

About 2,6-dimethyl-4-(3-nitrophenyl)-5-[4-[(E)-3-[2-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]sulfanylbutoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid

2,6-dimethyl-4-(3-nitrophenyl)-5-[4-[(E)-3-[2-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]sulfanylbutoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 70416003) has the molecular formula C34H35N3O6S and a molecular weight of 613.74 g/mol. Its IUPAC name is 2,6-dimethyl-4-(3-nitrophenyl)-5-[4-[(E)-3-[2-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]sulfanylbutoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2,6-dimethyl-4-(3-nitrophenyl)-5-[4-[(E)-3-[2-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]sulfanylbutoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid
• PubChem CID: 70416003
• Molecular Formula: C34H35N3O6S
• Molecular Weight: 613.74 g/mol
• Exact Mass: 613.22
• IUPAC Name: 2,6-dimethyl-4-(3-nitrophenyl)-5-[4-[(E)-3-[2-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]sulfanylbutoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid
• SMILES: CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCCCSC/C=C/c2ccccc2Cc2cccnc2)=C(C)N1
• InChI: InChI=1S/C34H35N3O6S/c1-23-30(33(38)39)32(28-13-7-15-29(21-28)37(41)42)31(24(2)36-23)34(40)43-17-5-6-18-44-19-9-14-26-11-3-4-12-27(26)20-25-10-8-16-35-22-25/h3-4,7-16,21-22,32,36H,5-6,17-20H2,1-2H3,(H,38,39)/b14-9+
• InChIKey: MOGAKEUDYMQPJQ-NTEUORMPSA-N
• XLogP: 6.67
• TPSA: 131.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.74
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 2,6-dimethyl-4-(3-nitrophenyl)-5-[4-[(E)-3-[2-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]sulfanylbutoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid?

The IUPAC name of 2,6-dimethyl-4-(3-nitrophenyl)-5-[4-[(E)-3-[2-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]sulfanylbutoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid (CID 70416003) is 2,6-dimethyl-4-(3-nitrophenyl)-5-[4-[(E)-3-[2-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]sulfanylbutoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid.

What is the SMILES notation for 2,6-dimethyl-4-(3-nitrophenyl)-5-[4-[(E)-3-[2-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]sulfanylbutoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid?

The canonical SMILES for 2,6-dimethyl-4-(3-nitrophenyl)-5-[4-[(E)-3-[2-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]sulfanylbutoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCCCSC/C=C/c2ccccc2Cc2cccnc2)=C(C)N1.

What is the InChIKey of 2,6-dimethyl-4-(3-nitrophenyl)-5-[4-[(E)-3-[2-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]sulfanylbutoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid?

The InChIKey is MOGAKEUDYMQPJQ-NTEUORMPSA-N. The full InChI is InChI=1S/C34H35N3O6S/c1-23-30(33(38)39)32(28-13-7-15-29(21-28)37(41)42)31(24(2)36-23)34(40)43-17-5-6-18-44-19-9-14-26-11-3-4-12-27(26)20-25-10-8-16-35-22-25/h3-4,7-16,21-22,32,36H,5-6,17-20H2,1-2H3,(H,38,39)/b14-9+.

What are the key properties of 2,6-dimethyl-4-(3-nitrophenyl)-5-[4-[(E)-3-[2-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]sulfanylbutoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid?

2,6-dimethyl-4-(3-nitrophenyl)-5-[4-[(E)-3-[2-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]sulfanylbutoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 613.74 g/mol, XLogP of 6.67, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dimethyl-4-(3-nitrophenyl)-5-[4-[(E)-3-[2-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]sulfanylbutoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 70416003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).