5-O-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride

C28H32ClN3O8 — CID 14548271

About 5-O-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride

5-O-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride (PubChem CID 14548271) has the molecular formula C28H32ClN3O8 and a molecular weight of 574.03 g/mol. Its IUPAC name is 5-O-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride.

Molecular Properties

• Compound Name: 5-O-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
• PubChem CID: 14548271
• Molecular Formula: C28H32ClN3O8
• Molecular Weight: 574.03 g/mol
• Exact Mass: 573.19
• IUPAC Name: 5-O-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)CC2COc3ccccc3O2)C1c1cccc([N+](=O)[O-])c1.Cl
• InChI: InChI=1S/C28H31N3O8.ClH/c1-17-24(27(32)36-4)26(19-8-7-9-20(14-19)31(34)35)25(18(2)29-17)28(33)37-13-12-30(3)15-21-16-38-22-10-5-6-11-23(22)39-21;/h5-11,14,21,26,29H,12-13,15-16H2,1-4H3;1H
• InChIKey: JBVYGYAMSQNLSU-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 129.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.03
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 5-O-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride?

The IUPAC name of 5-O-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride (CID 14548271) is 5-O-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride.

What is the SMILES notation for 5-O-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride?

The canonical SMILES for 5-O-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)CC2COc3ccccc3O2)C1c1cccc([N+](=O)[O-])c1.Cl.

What is the InChIKey of 5-O-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride?

The InChIKey is JBVYGYAMSQNLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O8.ClH/c1-17-24(27(32)36-4)26(19-8-7-9-20(14-19)31(34)35)25(18(2)29-17)28(33)37-13-12-30(3)15-21-16-38-22-10-5-6-11-23(22)39-21;/h5-11,14,21,26,29H,12-13,15-16H2,1-4H3;1H.

What are the key properties of 5-O-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride?

5-O-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride has a molecular weight of 574.03 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride is sourced from PubChem (CID 14548271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).