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

C30H34N4O9 — CID 54096308

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

5-O-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]ethyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54096308) has the molecular formula C30H34N4O9 and a molecular weight of 594.62 g/mol. Its IUPAC name is 5-O-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]ethyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]ethyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 54096308
• Molecular Formula: C30H34N4O9
• Molecular Weight: 594.62 g/mol
• Exact Mass: 594.23
• IUPAC Name: 5-O-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]ethyl] 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)OCCOc2ccc(OCC(O)CNC(C)C)cc2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C30H34N4O9/c1-18(2)32-16-22(35)17-43-24-10-8-23(9-11-24)41-12-13-42-30(37)26-19(3)33-25(15-31)28(29(36)40-4)27(26)20-6-5-7-21(14-20)34(38)39/h5-11,14,18,22,27-28,32,35H,12-13,16-17H2,1-4H3
• InChIKey: MXJBKZXMXIHJLN-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 182.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.62
LogP ≤ 5	3.08
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-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]ethyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]ethyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 54096308) is 5-O-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]ethyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for 5-O-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]ethyl] 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)OCCOc2ccc(OCC(O)CNC(C)C)cc2)C1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is MXJBKZXMXIHJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O9/c1-18(2)32-16-22(35)17-43-24-10-8-23(9-11-24)41-12-13-42-30(37)26-19(3)33-25(15-31)28(29(36)40-4)27(26)20-6-5-7-21(14-20)34(38)39/h5-11,14,18,22,27-28,32,35H,12-13,16-17H2,1-4H3.

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

5-O-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]ethyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 594.62 g/mol, XLogP of 3.08, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]ethyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54096308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).