3-O-(2-cyanoethyl) 5-O-(methoxymethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C20H21N3O7 — CID 86748548

About 3-O-(2-cyanoethyl) 5-O-(methoxymethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-(2-cyanoethyl) 5-O-(methoxymethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 86748548) has the molecular formula C20H21N3O7 and a molecular weight of 415.40 g/mol. Its IUPAC name is 3-O-(2-cyanoethyl) 5-O-(methoxymethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-(2-cyanoethyl) 5-O-(methoxymethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 86748548
• Molecular Formula: C20H21N3O7
• Molecular Weight: 415.40 g/mol
• Exact Mass: 415.14
• IUPAC Name: 3-O-(2-cyanoethyl) 5-O-(methoxymethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCC#N)[C@@H]1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C20H21N3O7/c1-12-16(19(24)29-9-5-8-21)18(14-6-4-7-15(10-14)23(26)27)17(13(2)22-12)20(25)30-11-28-3/h4,6-7,10,18,22H,5,9,11H2,1-3H3/t18-/m0/s1
• InChIKey: TYNROAPZWOFFLG-SFHVURJKSA-N
• XLogP: 2.43
• TPSA: 140.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.40
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-cyanoethyl) 5-O-(methoxymethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-(2-cyanoethyl) 5-O-(methoxymethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 86748548) is 3-O-(2-cyanoethyl) 5-O-(methoxymethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-(2-cyanoethyl) 5-O-(methoxymethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-(2-cyanoethyl) 5-O-(methoxymethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCC#N)[C@@H]1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 3-O-(2-cyanoethyl) 5-O-(methoxymethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is TYNROAPZWOFFLG-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21N3O7/c1-12-16(19(24)29-9-5-8-21)18(14-6-4-7-15(10-14)23(26)27)17(13(2)22-12)20(25)30-11-28-3/h4,6-7,10,18,22H,5,9,11H2,1-3H3/t18-/m0/s1.

What are the key properties of 3-O-(2-cyanoethyl) 5-O-(methoxymethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-(2-cyanoethyl) 5-O-(methoxymethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 415.40 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-(2-cyanoethyl) 5-O-(methoxymethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 86748548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).