5-O-[2-[2-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]ethyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C30H34N4O8 — CID 70056472

About 5-O-[2-[2-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]ethyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[2-[2-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]ethyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70056472) has the molecular formula C30H34N4O8 and a molecular weight of 578.62 g/mol. Its IUPAC name is 5-O-[2-[2-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]ethyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[2-[2-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]ethyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 70056472
• Molecular Formula: C30H34N4O8
• Molecular Weight: 578.62 g/mol
• Exact Mass: 578.24
• IUPAC Name: 5-O-[2-[2-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]ethyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C#N)NC(C)=C(C(=O)OCCc2ccccc2OCC(O)C(N)C(C)C)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C30H34N4O8/c1-17(2)28(32)23(35)16-42-24-11-6-5-8-19(24)12-13-41-30(37)25-18(3)33-22(15-31)27(29(36)40-4)26(25)20-9-7-10-21(14-20)34(38)39/h5-11,14,17,23,26,28,33,35H,12-13,16,32H2,1-4H3
• InChIKey: ITAHVBMKAJAPGR-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 187.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.62
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]ethyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[2-[2-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]ethyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70056472) is 5-O-[2-[2-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]ethyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-[2-[2-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]ethyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-[2-[2-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]ethyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C#N)NC(C)=C(C(=O)OCCc2ccccc2OCC(O)C(N)C(C)C)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 5-O-[2-[2-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]ethyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is ITAHVBMKAJAPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O8/c1-17(2)28(32)23(35)16-42-24-11-6-5-8-19(24)12-13-41-30(37)25-18(3)33-22(15-31)27(29(36)40-4)26(25)20-9-7-10-21(14-20)34(38)39/h5-11,14,17,23,26,28,33,35H,12-13,16,32H2,1-4H3.

What are the key properties of 5-O-[2-[2-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]ethyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

5-O-[2-[2-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]ethyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 578.62 g/mol, XLogP of 3.02, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[2-[2-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]ethyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70056472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).