3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyl]hydrazinyl]-2-oxoethoxy]methyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C31H31ClN4O9 — CID 70045251

About 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyl]hydrazinyl]-2-oxoethoxy]methyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyl]hydrazinyl]-2-oxoethoxy]methyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70045251) has the molecular formula C31H31ClN4O9 and a molecular weight of 639.06 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyl]hydrazinyl]-2-oxoethoxy]methyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyl]hydrazinyl]-2-oxoethoxy]methyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 70045251
• Molecular Formula: C31H31ClN4O9
• Molecular Weight: 639.06 g/mol
• Exact Mass: 638.18
• IUPAC Name: 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyl]hydrazinyl]-2-oxoethoxy]methyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(COCC(=O)NNC(=O)CCN2C(=O)c3ccccc3C2=O)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
• InChI: InChI=1S/C31H31ClN4O9/c1-4-45-31(42)27-22(33-17(2)25(30(41)43-3)26(27)20-11-7-8-12-21(20)32)15-44-16-24(38)35-34-23(37)13-14-36-28(39)18-9-5-6-10-19(18)29(36)40/h5-12,26,33H,4,13-16H2,1-3H3,(H,34,37)(H,35,38)
• InChIKey: UJLDXGZPTLPFDU-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 169.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.06
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyl]hydrazinyl]-2-oxoethoxy]methyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyl]hydrazinyl]-2-oxoethoxy]methyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 70045251) is 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyl]hydrazinyl]-2-oxoethoxy]methyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyl]hydrazinyl]-2-oxoethoxy]methyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyl]hydrazinyl]-2-oxoethoxy]methyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COCC(=O)NNC(=O)CCN2C(=O)c3ccccc3C2=O)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.

What is the InChIKey of 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyl]hydrazinyl]-2-oxoethoxy]methyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is UJLDXGZPTLPFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O9/c1-4-45-31(42)27-22(33-17(2)25(30(41)43-3)26(27)20-11-7-8-12-21(20)32)15-44-16-24(38)35-34-23(37)13-14-36-28(39)18-9-5-6-10-19(18)29(36)40/h5-12,26,33H,4,13-16H2,1-3H3,(H,34,37)(H,35,38).

What are the key properties of 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyl]hydrazinyl]-2-oxoethoxy]methyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyl]hydrazinyl]-2-oxoethoxy]methyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 639.06 g/mol, XLogP of 2.14, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyl]hydrazinyl]-2-oxoethoxy]methyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70045251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).