3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-[1-(thiophen-2-ylmethyl)piperidin-3-yl] 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C34H39N5O6S — CID 11764784

About 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-[1-(thiophen-2-ylmethyl)piperidin-3-yl] 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-[1-(thiophen-2-ylmethyl)piperidin-3-yl] 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 11764784) has the molecular formula C34H39N5O6S and a molecular weight of 645.78 g/mol. Its IUPAC name is 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-[1-(thiophen-2-ylmethyl)piperidin-3-yl] 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-[1-(thiophen-2-ylmethyl)piperidin-3-yl] 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 11764784
• Molecular Formula: C34H39N5O6S
• Molecular Weight: 645.78 g/mol
• Exact Mass: 645.26
• IUPAC Name: 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-[1-(thiophen-2-ylmethyl)piperidin-3-yl] 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CC1=C(C(=O)OC2CCCN(Cc3cccs3)C2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCN(C)Cc2ccccc2)=C(N)N1
• InChI: InChI=1S/C34H39N5O6S/c1-23-29(34(41)45-27-13-7-15-38(21-27)22-28-14-8-18-46-28)30(25-11-6-12-26(19-25)39(42)43)31(32(35)36-23)33(40)44-17-16-37(2)20-24-9-4-3-5-10-24/h3-6,8-12,14,18-19,27,30,36H,7,13,15-17,20-22,35H2,1-2H3
• InChIKey: HINZUNODVNSDAF-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 140.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.78
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[2-[benzyl(methyl)amino]ethyl] 5-O-[1-(thiophen-2-ylmethyl)piperidin-3-yl] 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-[1-(thiophen-2-ylmethyl)piperidin-3-yl] 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 11764784) is 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-[1-(thiophen-2-ylmethyl)piperidin-3-yl] 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-[1-(thiophen-2-ylmethyl)piperidin-3-yl] 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-[1-(thiophen-2-ylmethyl)piperidin-3-yl] 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OC2CCCN(Cc3cccs3)C2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCN(C)Cc2ccccc2)=C(N)N1.

What is the InChIKey of 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-[1-(thiophen-2-ylmethyl)piperidin-3-yl] 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is HINZUNODVNSDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O6S/c1-23-29(34(41)45-27-13-7-15-38(21-27)22-28-14-8-18-46-28)30(25-11-6-12-26(19-25)39(42)43)31(32(35)36-23)33(40)44-17-16-37(2)20-24-9-4-3-5-10-24/h3-6,8-12,14,18-19,27,30,36H,7,13,15-17,20-22,35H2,1-2H3.

What are the key properties of 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-[1-(thiophen-2-ylmethyl)piperidin-3-yl] 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-[1-(thiophen-2-ylmethyl)piperidin-3-yl] 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 645.78 g/mol, XLogP of 4.67, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-[1-(thiophen-2-ylmethyl)piperidin-3-yl] 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 11764784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).