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

C30H35N3O8 — CID 14548280

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

3-O-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 14548280) has the molecular formula C30H35N3O8 and a molecular weight of 565.62 g/mol. Its IUPAC name is 3-O-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 14548280
• Molecular Formula: C30H35N3O8
• Molecular Weight: 565.62 g/mol
• Exact Mass: 565.24
• IUPAC Name: 3-O-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CC1=C(C(=O)OCCN(C)CC2COc3ccccc3O2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C(C)N1
• InChI: InChI=1S/C30H35N3O8/c1-18(2)40-30(35)27-20(4)31-19(3)26(28(27)21-9-8-10-22(15-21)33(36)37)29(34)38-14-13-32(5)16-23-17-39-24-11-6-7-12-25(24)41-23/h6-12,15,18,23,28,31H,13-14,16-17H2,1-5H3
• InChIKey: KZIZIRWVKNUEEG-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 129.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.62
LogP ≤ 5	4.10
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 3-O-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 14548280) is 3-O-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for 3-O-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCCN(C)CC2COc3ccccc3O2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C(C)N1.

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

The InChIKey is KZIZIRWVKNUEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O8/c1-18(2)40-30(35)27-20(4)31-19(3)26(28(27)21-9-8-10-22(15-21)33(36)37)29(34)38-14-13-32(5)16-23-17-39-24-11-6-7-12-25(24)41-23/h6-12,15,18,23,28,31H,13-14,16-17H2,1-5H3.

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

3-O-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 565.62 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 14548280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).