3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-(3-nitrooxypropyl) 2-amino-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C27H30Cl2N4O7 — CID 10100001

About 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-(3-nitrooxypropyl) 2-amino-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-(3-nitrooxypropyl) 2-amino-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10100001) has the molecular formula C27H30Cl2N4O7 and a molecular weight of 593.46 g/mol. Its IUPAC name is 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-(3-nitrooxypropyl) 2-amino-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-(3-nitrooxypropyl) 2-amino-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 10100001
• Molecular Formula: C27H30Cl2N4O7
• Molecular Weight: 593.46 g/mol
• Exact Mass: 592.15
• IUPAC Name: 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-(3-nitrooxypropyl) 2-amino-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CC1=C(C(=O)OCCCO[N+](=O)[O-])C(c2cccc(Cl)c2Cl)C(C(=O)OCCN(C)Cc2ccccc2)=C(N)N1
• InChI: InChI=1S/C27H30Cl2N4O7/c1-17-21(26(34)38-13-7-14-40-33(36)37)22(19-10-6-11-20(28)24(19)29)23(25(30)31-17)27(35)39-15-12-32(2)16-18-8-4-3-5-9-18/h3-6,8-11,22,31H,7,12-16,30H2,1-2H3
• InChIKey: INHNHJMUCJEQFZ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 146.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.46
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
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-O-[2-[benzyl(methyl)amino]ethyl] 5-O-(3-nitrooxypropyl) 2-amino-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-(3-nitrooxypropyl) 2-amino-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 10100001) is 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-(3-nitrooxypropyl) 2-amino-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-(3-nitrooxypropyl) 2-amino-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-(3-nitrooxypropyl) 2-amino-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCCCO[N+](=O)[O-])C(c2cccc(Cl)c2Cl)C(C(=O)OCCN(C)Cc2ccccc2)=C(N)N1.

What is the InChIKey of 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-(3-nitrooxypropyl) 2-amino-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is INHNHJMUCJEQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N4O7/c1-17-21(26(34)38-13-7-14-40-33(36)37)22(19-10-6-11-20(28)24(19)29)23(25(30)31-17)27(35)39-15-12-32(2)16-18-8-4-3-5-9-18/h3-6,8-11,22,31H,7,12-16,30H2,1-2H3.

What are the key properties of 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-(3-nitrooxypropyl) 2-amino-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-(3-nitrooxypropyl) 2-amino-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 593.46 g/mol, XLogP of 3.94, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-(3-nitrooxypropyl) 2-amino-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10100001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).