3-O-(1-benzhydrylpiperidin-3-yl) 5-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate;dihydrochloride

C35H42Cl2N4O7 — CID 67752320

About 3-O-(1-benzhydrylpiperidin-3-yl) 5-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate;dihydrochloride

3-O-(1-benzhydrylpiperidin-3-yl) 5-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate;dihydrochloride (PubChem CID 67752320) has the molecular formula C35H42Cl2N4O7 and a molecular weight of 701.65 g/mol. Its IUPAC name is 3-O-(1-benzhydrylpiperidin-3-yl) 5-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate;dihydrochloride.

Molecular Properties

• Compound Name: 3-O-(1-benzhydrylpiperidin-3-yl) 5-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate;dihydrochloride
• PubChem CID: 67752320
• Molecular Formula: C35H42Cl2N4O7
• Molecular Weight: 701.65 g/mol
• Exact Mass: 700.24
• IUPAC Name: 3-O-(1-benzhydrylpiperidin-3-yl) 5-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate;dihydrochloride
• SMILES: CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CCCN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1.Cl.Cl.O
• InChI: InChI=1S/C35H38N4O6.2ClH.H2O/c1-22(2)44-34(40)29-23(3)37-33(36)31(30(29)26-16-10-17-27(20-26)39(42)43)35(41)45-28-18-11-19-38(21-28)32(24-12-6-4-7-13-24)25-14-8-5-9-15-25;;;/h4-10,12-17,20,22,28,30,32,37H,11,18-19,21,36H2,1-3H3;2*1H;1H2
• InChIKey: VCDWGFSIVMWARN-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 168.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.65
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-(1-benzhydrylpiperidin-3-yl) 5-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate;dihydrochloride?

The IUPAC name of 3-O-(1-benzhydrylpiperidin-3-yl) 5-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate;dihydrochloride (CID 67752320) is 3-O-(1-benzhydrylpiperidin-3-yl) 5-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate;dihydrochloride.

What is the SMILES notation for 3-O-(1-benzhydrylpiperidin-3-yl) 5-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate;dihydrochloride?

The canonical SMILES for 3-O-(1-benzhydrylpiperidin-3-yl) 5-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate;dihydrochloride is CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CCCN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1.Cl.Cl.O.

What is the InChIKey of 3-O-(1-benzhydrylpiperidin-3-yl) 5-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate;dihydrochloride?

The InChIKey is VCDWGFSIVMWARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O6.2ClH.H2O/c1-22(2)44-34(40)29-23(3)37-33(36)31(30(29)26-16-10-17-27(20-26)39(42)43)35(41)45-28-18-11-19-38(21-28)32(24-12-6-4-7-13-24)25-14-8-5-9-15-25;;;/h4-10,12-17,20,22,28,30,32,37H,11,18-19,21,36H2,1-3H3;2*1H;1H2.

What are the key properties of 3-O-(1-benzhydrylpiperidin-3-yl) 5-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate;dihydrochloride?

3-O-(1-benzhydrylpiperidin-3-yl) 5-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate;dihydrochloride has a molecular weight of 701.65 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-(1-benzhydrylpiperidin-3-yl) 5-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate;dihydrochloride is sourced from PubChem (CID 67752320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).