5-O-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

C31H36N4O9 — CID 54075382

About 5-O-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

5-O-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54075382) has the molecular formula C31H36N4O9 and a molecular weight of 608.65 g/mol. Its IUPAC name is 5-O-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 54075382
• Molecular Formula: C31H36N4O9
• Molecular Weight: 608.65 g/mol
• Exact Mass: 608.25
• IUPAC Name: 5-O-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1C(C#N)=NC(C)=C(C(=O)OCCCOc2ccc(OCC(O)CNC(C)C)cc2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C31H36N4O9/c1-19(2)33-17-23(36)18-44-25-11-9-24(10-12-25)42-13-6-14-43-31(38)27-20(3)34-26(16-32)29(30(37)41-4)28(27)21-7-5-8-22(15-21)35(39)40/h5,7-12,15,19,23,28-29,33,36H,6,13-14,17-18H2,1-4H3
• InChIKey: MJHYORHWVIROSI-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 182.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.65
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 5-O-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 54075382) is 5-O-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1C(C#N)=NC(C)=C(C(=O)OCCCOc2ccc(OCC(O)CNC(C)C)cc2)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 5-O-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is MJHYORHWVIROSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O9/c1-19(2)33-17-23(36)18-44-25-11-9-24(10-12-25)42-13-6-14-43-31(38)27-20(3)34-26(16-32)29(30(37)41-4)28(27)21-7-5-8-22(15-21)35(39)40/h5,7-12,15,19,23,28-29,33,36H,6,13-14,17-18H2,1-4H3.

What are the key properties of 5-O-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

5-O-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 608.65 g/mol, XLogP of 3.47, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54075382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).