3-O-ethyl 5-O-[4-[5-[2-hydroxy-3-(propan-2-ylamino)propoxy]naphthalen-1-yl]oxybutyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C37H45N3O9 — CID 70471167

About 3-O-ethyl 5-O-[4-[5-[2-hydroxy-3-(propan-2-ylamino)propoxy]naphthalen-1-yl]oxybutyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-[4-[5-[2-hydroxy-3-(propan-2-ylamino)propoxy]naphthalen-1-yl]oxybutyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70471167) has the molecular formula C37H45N3O9 and a molecular weight of 675.78 g/mol. Its IUPAC name is 3-O-ethyl 5-O-[4-[5-[2-hydroxy-3-(propan-2-ylamino)propoxy]naphthalen-1-yl]oxybutyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-ethyl 5-O-[4-[5-[2-hydroxy-3-(propan-2-ylamino)propoxy]naphthalen-1-yl]oxybutyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 70471167
• Molecular Formula: C37H45N3O9
• Molecular Weight: 675.78 g/mol
• Exact Mass: 675.32
• IUPAC Name: 3-O-ethyl 5-O-[4-[5-[2-hydroxy-3-(propan-2-ylamino)propoxy]naphthalen-1-yl]oxybutyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCOc2cccc3c(OCC(O)CNC(C)C)cccc23)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C37H45N3O9/c1-6-46-36(42)33-24(4)39-25(5)34(35(33)26-12-9-13-27(20-26)40(44)45)37(43)48-19-8-7-18-47-31-16-10-15-30-29(31)14-11-17-32(30)49-22-28(41)21-38-23(2)3/h9-17,20,23,28,35,38-39,41H,6-8,18-19,21-22H2,1-5H3
• InChIKey: STCWIOFYMQVGAC-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 158.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.78
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-ethyl 5-O-[4-[5-[2-hydroxy-3-(propan-2-ylamino)propoxy]naphthalen-1-yl]oxybutyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-ethyl 5-O-[4-[5-[2-hydroxy-3-(propan-2-ylamino)propoxy]naphthalen-1-yl]oxybutyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70471167) is 3-O-ethyl 5-O-[4-[5-[2-hydroxy-3-(propan-2-ylamino)propoxy]naphthalen-1-yl]oxybutyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-ethyl 5-O-[4-[5-[2-hydroxy-3-(propan-2-ylamino)propoxy]naphthalen-1-yl]oxybutyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-ethyl 5-O-[4-[5-[2-hydroxy-3-(propan-2-ylamino)propoxy]naphthalen-1-yl]oxybutyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCOc2cccc3c(OCC(O)CNC(C)C)cccc23)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 3-O-ethyl 5-O-[4-[5-[2-hydroxy-3-(propan-2-ylamino)propoxy]naphthalen-1-yl]oxybutyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is STCWIOFYMQVGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N3O9/c1-6-46-36(42)33-24(4)39-25(5)34(35(33)26-12-9-13-27(20-26)40(44)45)37(43)48-19-8-7-18-47-31-16-10-15-30-29(31)14-11-17-32(30)49-22-28(41)21-38-23(2)3/h9-17,20,23,28,35,38-39,41H,6-8,18-19,21-22H2,1-5H3.

What are the key properties of 3-O-ethyl 5-O-[4-[5-[2-hydroxy-3-(propan-2-ylamino)propoxy]naphthalen-1-yl]oxybutyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-ethyl 5-O-[4-[5-[2-hydroxy-3-(propan-2-ylamino)propoxy]naphthalen-1-yl]oxybutyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 675.78 g/mol, XLogP of 5.69, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-ethyl 5-O-[4-[5-[2-hydroxy-3-(propan-2-ylamino)propoxy]naphthalen-1-yl]oxybutyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70471167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).