5-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-(7-methoxy-4-methoxycarbonyl-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

C24H30N2O9 — CID 54513463

About 5-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-(7-methoxy-4-methoxycarbonyl-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

5-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-(7-methoxy-4-methoxycarbonyl-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54513463) has the molecular formula C24H30N2O9 and a molecular weight of 490.51 g/mol. Its IUPAC name is 5-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-(7-methoxy-4-methoxycarbonyl-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-(7-methoxy-4-methoxycarbonyl-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 54513463
• Molecular Formula: C24H30N2O9
• Molecular Weight: 490.51 g/mol
• Exact Mass: 490.20
• IUPAC Name: 5-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-(7-methoxy-4-methoxycarbonyl-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)c1c(C2C(C(=O)OCCN(C)C)=C(C)N=C(C)C2C(=O)OC)cc(OC)c2c1OCO2
• InChI: InChI=1S/C24H30N2O9/c1-12-16(22(27)31-6)18(17(13(2)25-12)24(29)33-9-8-26(3)4)14-10-15(30-5)20-21(35-11-34-20)19(14)23(28)32-7/h10,16,18H,8-9,11H2,1-7H3
• InChIKey: YKTLURFAFCQZLB-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 122.19 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.51
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-(7-methoxy-4-methoxycarbonyl-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-(7-methoxy-4-methoxycarbonyl-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54513463) is 5-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-(7-methoxy-4-methoxycarbonyl-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-(7-methoxy-4-methoxycarbonyl-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-(7-methoxy-4-methoxycarbonyl-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)c1c(C2C(C(=O)OCCN(C)C)=C(C)N=C(C)C2C(=O)OC)cc(OC)c2c1OCO2.

What is the InChIKey of 5-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-(7-methoxy-4-methoxycarbonyl-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is YKTLURFAFCQZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O9/c1-12-16(22(27)31-6)18(17(13(2)25-12)24(29)33-9-8-26(3)4)14-10-15(30-5)20-21(35-11-34-20)19(14)23(28)32-7/h10,16,18H,8-9,11H2,1-7H3.

What are the key properties of 5-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-(7-methoxy-4-methoxycarbonyl-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?

5-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-(7-methoxy-4-methoxycarbonyl-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 490.51 g/mol, XLogP of 1.94, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-(7-methoxy-4-methoxycarbonyl-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54513463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).