3-[4-[2-hydroxy-3-(propylamino)propoxy]phenoxy]propyl 4-(2-chlorophenyl)-3-cyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate

C30H36ClN3O5 — CID 91408785

About 3-[4-[2-hydroxy-3-(propylamino)propoxy]phenoxy]propyl 4-(2-chlorophenyl)-3-cyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate

3-[4-[2-hydroxy-3-(propylamino)propoxy]phenoxy]propyl 4-(2-chlorophenyl)-3-cyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate (PubChem CID 91408785) has the molecular formula C30H36ClN3O5 and a molecular weight of 554.09 g/mol. Its IUPAC name is 3-[4-[2-hydroxy-3-(propylamino)propoxy]phenoxy]propyl 4-(2-chlorophenyl)-3-cyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

• Compound Name: 3-[4-[2-hydroxy-3-(propylamino)propoxy]phenoxy]propyl 4-(2-chlorophenyl)-3-cyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
• PubChem CID: 91408785
• Molecular Formula: C30H36ClN3O5
• Molecular Weight: 554.09 g/mol
• Exact Mass: 553.23
• IUPAC Name: 3-[4-[2-hydroxy-3-(propylamino)propoxy]phenoxy]propyl 4-(2-chlorophenyl)-3-cyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
• SMILES: CCCNCC(O)COc1ccc(OCCCOC(=O)C2=C(C)N=C(C)C(C#N)C2c2ccccc2Cl)cc1
• InChI: InChI=1S/C30H36ClN3O5/c1-4-14-33-18-22(35)19-39-24-12-10-23(11-13-24)37-15-7-16-38-30(36)28-21(3)34-20(2)26(17-32)29(28)25-8-5-6-9-27(25)31/h5-6,8-13,22,26,29,33,35H,4,7,14-16,18-19H2,1-3H3
• InChIKey: MONHRCHQTACKTG-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 113.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.09
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-hydroxy-3-(propylamino)propoxy]phenoxy]propyl 4-(2-chlorophenyl)-3-cyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate?

The IUPAC name of 3-[4-[2-hydroxy-3-(propylamino)propoxy]phenoxy]propyl 4-(2-chlorophenyl)-3-cyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate (CID 91408785) is 3-[4-[2-hydroxy-3-(propylamino)propoxy]phenoxy]propyl 4-(2-chlorophenyl)-3-cyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate.

What is the SMILES notation for 3-[4-[2-hydroxy-3-(propylamino)propoxy]phenoxy]propyl 4-(2-chlorophenyl)-3-cyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate?

The canonical SMILES for 3-[4-[2-hydroxy-3-(propylamino)propoxy]phenoxy]propyl 4-(2-chlorophenyl)-3-cyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate is CCCNCC(O)COc1ccc(OCCCOC(=O)C2=C(C)N=C(C)C(C#N)C2c2ccccc2Cl)cc1.

What is the InChIKey of 3-[4-[2-hydroxy-3-(propylamino)propoxy]phenoxy]propyl 4-(2-chlorophenyl)-3-cyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate?

The InChIKey is MONHRCHQTACKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O5/c1-4-14-33-18-22(35)19-39-24-12-10-23(11-13-24)37-15-7-16-38-30(36)28-21(3)34-20(2)26(17-32)29(28)25-8-5-6-9-27(25)31/h5-6,8-13,22,26,29,33,35H,4,7,14-16,18-19H2,1-3H3.

What are the key properties of 3-[4-[2-hydroxy-3-(propylamino)propoxy]phenoxy]propyl 4-(2-chlorophenyl)-3-cyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate?

3-[4-[2-hydroxy-3-(propylamino)propoxy]phenoxy]propyl 4-(2-chlorophenyl)-3-cyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate has a molecular weight of 554.09 g/mol, XLogP of 5.06, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-hydroxy-3-(propylamino)propoxy]phenoxy]propyl 4-(2-chlorophenyl)-3-cyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 91408785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).