methyl 3-[(2E)-2-cyclopentyloxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate

C22H27N3O5 — CID 129011847

About methyl 3-[(2E)-2-cyclopentyloxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate

methyl 3-[(2E)-2-cyclopentyloxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate (PubChem CID 129011847) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is methyl 3-[(2E)-2-cyclopentyloxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(2E)-2-cyclopentyloxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate
• PubChem CID: 129011847
• Molecular Formula: C22H27N3O5
• Molecular Weight: 413.47 g/mol
• Exact Mass: 413.20
• IUPAC Name: methyl 3-[(2E)-2-cyclopentyloxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate
• SMILES: COC(=O)C1=C(C)N=C(C)C(C/C=N/OC2CCCC2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C22H27N3O5/c1-14-19(11-12-23-30-18-9-4-5-10-18)21(20(15(2)24-14)22(26)29-3)16-7-6-8-17(13-16)25(27)28/h6-8,12-13,18-19,21H,4-5,9-11H2,1-3H3/b23-12+
• InChIKey: PBVMWZUKHYROHF-FSJBWODESA-N
• XLogP: 4.55
• TPSA: 103.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.47
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 methyl 3-[(2E)-2-cyclopentyloxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate?

The IUPAC name of methyl 3-[(2E)-2-cyclopentyloxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate (CID 129011847) is methyl 3-[(2E)-2-cyclopentyloxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate.

What is the SMILES notation for methyl 3-[(2E)-2-cyclopentyloxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate?

The canonical SMILES for methyl 3-[(2E)-2-cyclopentyloxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate is COC(=O)C1=C(C)N=C(C)C(C/C=N/OC2CCCC2)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of methyl 3-[(2E)-2-cyclopentyloxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate?

The InChIKey is PBVMWZUKHYROHF-FSJBWODESA-N. The full InChI is InChI=1S/C22H27N3O5/c1-14-19(11-12-23-30-18-9-4-5-10-18)21(20(15(2)24-14)22(26)29-3)16-7-6-8-17(13-16)25(27)28/h6-8,12-13,18-19,21H,4-5,9-11H2,1-3H3/b23-12+.

What are the key properties of methyl 3-[(2E)-2-cyclopentyloxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate?

methyl 3-[(2E)-2-cyclopentyloxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2E)-2-cyclopentyloxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 129011847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).