3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[1,3-dimethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C23H26ClN5O7 — CID 70467082

About 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[1,3-dimethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[1,3-dimethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70467082) has the molecular formula C23H26ClN5O7 and a molecular weight of 519.94 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[1,3-dimethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[1,3-dimethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 70467082
• Molecular Formula: C23H26ClN5O7
• Molecular Weight: 519.94 g/mol
• Exact Mass: 519.15
• IUPAC Name: 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[1,3-dimethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(C(OC)C(C(=O)OC)c2nn[nH]n2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
• InChI: InChI=1S/C23H26ClN5O7/c1-6-36-23(32)16-15(12-9-7-8-10-13(12)24)14(21(30)34-4)11(2)25-18(16)19(33-3)17(22(31)35-5)20-26-28-29-27-20/h7-10,15,17,19,25H,6H2,1-5H3,(H,26,27,28,29)
• InChIKey: GJTHXOOIVLJNKD-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 154.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.94
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	2
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 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[1,3-dimethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[1,3-dimethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 70467082) is 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[1,3-dimethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[1,3-dimethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[1,3-dimethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C(OC)C(C(=O)OC)c2nn[nH]n2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.

What is the InChIKey of 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[1,3-dimethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is GJTHXOOIVLJNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O7/c1-6-36-23(32)16-15(12-9-7-8-10-13(12)24)14(21(30)34-4)11(2)25-18(16)19(33-3)17(22(31)35-5)20-26-28-29-27-20/h7-10,15,17,19,25H,6H2,1-5H3,(H,26,27,28,29).

What are the key properties of 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[1,3-dimethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[1,3-dimethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 519.94 g/mol, XLogP of 1.78, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[1,3-dimethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70467082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).