2,6-dimethyl-5-[3-[methyl(2-phenylsulfanylethyl)amino]propoxycarbonyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

C27H30N3O6S- — CID 21270473

About 2,6-dimethyl-5-[3-[methyl(2-phenylsulfanylethyl)amino]propoxycarbonyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

2,6-dimethyl-5-[3-[methyl(2-phenylsulfanylethyl)amino]propoxycarbonyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 21270473) has the molecular formula C27H30N3O6S- and a molecular weight of 524.62 g/mol. Its IUPAC name is 2,6-dimethyl-5-[3-[methyl(2-phenylsulfanylethyl)amino]propoxycarbonyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2,6-dimethyl-5-[3-[methyl(2-phenylsulfanylethyl)amino]propoxycarbonyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 21270473
• Molecular Formula: C27H30N3O6S-
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.19
• IUPAC Name: 2,6-dimethyl-5-[3-[methyl(2-phenylsulfanylethyl)amino]propoxycarbonyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• SMILES: CC1=C(C(=O)[O-])C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCCN(C)CCSc2ccccc2)=C(C)N1
• InChI: InChI=1S/C27H31N3O6S/c1-18-23(26(31)32)25(20-9-7-10-21(17-20)30(34)35)24(19(2)28-18)27(33)36-15-8-13-29(3)14-16-37-22-11-5-4-6-12-22/h4-7,9-12,17,25,28H,8,13-16H2,1-3H3,(H,31,32)/p-1
• InChIKey: DZSHCGIORFQMDX-UHFFFAOYSA-M
• XLogP: 3.24
• TPSA: 124.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
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 2,6-dimethyl-5-[3-[methyl(2-phenylsulfanylethyl)amino]propoxycarbonyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of 2,6-dimethyl-5-[3-[methyl(2-phenylsulfanylethyl)amino]propoxycarbonyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 21270473) is 2,6-dimethyl-5-[3-[methyl(2-phenylsulfanylethyl)amino]propoxycarbonyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for 2,6-dimethyl-5-[3-[methyl(2-phenylsulfanylethyl)amino]propoxycarbonyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for 2,6-dimethyl-5-[3-[methyl(2-phenylsulfanylethyl)amino]propoxycarbonyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)[O-])C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCCN(C)CCSc2ccccc2)=C(C)N1.

What is the InChIKey of 2,6-dimethyl-5-[3-[methyl(2-phenylsulfanylethyl)amino]propoxycarbonyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The InChIKey is DZSHCGIORFQMDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H31N3O6S/c1-18-23(26(31)32)25(20-9-7-10-21(17-20)30(34)35)24(19(2)28-18)27(33)36-15-8-13-29(3)14-16-37-22-11-5-4-6-12-22/h4-7,9-12,17,25,28H,8,13-16H2,1-3H3,(H,31,32)/p-1.

What are the key properties of 2,6-dimethyl-5-[3-[methyl(2-phenylsulfanylethyl)amino]propoxycarbonyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

2,6-dimethyl-5-[3-[methyl(2-phenylsulfanylethyl)amino]propoxycarbonyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 524.62 g/mol, XLogP of 3.24, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dimethyl-5-[3-[methyl(2-phenylsulfanylethyl)amino]propoxycarbonyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 21270473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).