3-O-(1-benzhydrylazetidin-3-yl) 5-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfonic acid

C35H42N4O12S2 — CID 16750501

About 3-O-(1-benzhydrylazetidin-3-yl) 5-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfonic acid

3-O-(1-benzhydrylazetidin-3-yl) 5-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfonic acid (PubChem CID 16750501) has the molecular formula C35H42N4O12S2 and a molecular weight of 774.87 g/mol. Its IUPAC name is 3-O-(1-benzhydrylazetidin-3-yl) 5-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfonic acid.

Molecular Properties

• Compound Name: 3-O-(1-benzhydrylazetidin-3-yl) 5-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfonic acid
• PubChem CID: 16750501
• Molecular Formula: C35H42N4O12S2
• Molecular Weight: 774.87 g/mol
• Exact Mass: 774.22
• IUPAC Name: 3-O-(1-benzhydrylazetidin-3-yl) 5-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfonic acid
• SMILES: CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1.CS(=O)(=O)O.CS(=O)(=O)O
• InChI: InChI=1S/C33H34N4O6.2CH4O3S/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23;2*1-5(2,3)4/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3;2*1H3,(H,2,3,4)
• InChIKey: QZPMHOSUYXILEK-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 245.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.87
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-(1-benzhydrylazetidin-3-yl) 5-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfonic acid?

The IUPAC name of 3-O-(1-benzhydrylazetidin-3-yl) 5-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfonic acid (CID 16750501) is 3-O-(1-benzhydrylazetidin-3-yl) 5-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfonic acid.

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

The canonical SMILES for 3-O-(1-benzhydrylazetidin-3-yl) 5-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfonic acid is CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1.CS(=O)(=O)O.CS(=O)(=O)O.

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

The InChIKey is QZPMHOSUYXILEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O6.2CH4O3S/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23;2*1-5(2,3)4/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3;2*1H3,(H,2,3,4).

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

3-O-(1-benzhydrylazetidin-3-yl) 5-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfonic acid has a molecular weight of 774.87 g/mol, XLogP of 3.70, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-(1-benzhydrylazetidin-3-yl) 5-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfonic acid is sourced from PubChem (CID 16750501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).