dimethyl 4-[2-[5-[(2-hydroxy-3-phenoxypropyl)amino]pentoxy]-5-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

C31H39N3O9 — CID 54365444

About dimethyl 4-[2-[5-[(2-hydroxy-3-phenoxypropyl)amino]pentoxy]-5-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-[2-[5-[(2-hydroxy-3-phenoxypropyl)amino]pentoxy]-5-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54365444) has the molecular formula C31H39N3O9 and a molecular weight of 597.67 g/mol. Its IUPAC name is dimethyl 4-[2-[5-[(2-hydroxy-3-phenoxypropyl)amino]pentoxy]-5-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 4-[2-[5-[(2-hydroxy-3-phenoxypropyl)amino]pentoxy]-5-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 54365444
• Molecular Formula: C31H39N3O9
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.27
• IUPAC Name: dimethyl 4-[2-[5-[(2-hydroxy-3-phenoxypropyl)amino]pentoxy]-5-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1OCCCCCNCC(O)COc1ccccc1
• InChI: InChI=1S/C31H39N3O9/c1-20-27(30(36)40-3)29(28(21(2)33-20)31(37)41-4)25-17-22(34(38)39)13-14-26(25)42-16-10-6-9-15-32-18-23(35)19-43-24-11-7-5-8-12-24/h5,7-8,11-14,17,23,27,29,32,35H,6,9-10,15-16,18-19H2,1-4H3
• InChIKey: UPLVLDYHKVRQMM-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 158.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
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 dimethyl 4-[2-[5-[(2-hydroxy-3-phenoxypropyl)amino]pentoxy]-5-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of dimethyl 4-[2-[5-[(2-hydroxy-3-phenoxypropyl)amino]pentoxy]-5-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54365444) is dimethyl 4-[2-[5-[(2-hydroxy-3-phenoxypropyl)amino]pentoxy]-5-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for dimethyl 4-[2-[5-[(2-hydroxy-3-phenoxypropyl)amino]pentoxy]-5-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for dimethyl 4-[2-[5-[(2-hydroxy-3-phenoxypropyl)amino]pentoxy]-5-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1OCCCCCNCC(O)COc1ccccc1.

What is the InChIKey of dimethyl 4-[2-[5-[(2-hydroxy-3-phenoxypropyl)amino]pentoxy]-5-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is UPLVLDYHKVRQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O9/c1-20-27(30(36)40-3)29(28(21(2)33-20)31(37)41-4)25-17-22(34(38)39)13-14-26(25)42-16-10-6-9-15-32-18-23(35)19-43-24-11-7-5-8-12-24/h5,7-8,11-14,17,23,27,29,32,35H,6,9-10,15-16,18-19H2,1-4H3.

What are the key properties of dimethyl 4-[2-[5-[(2-hydroxy-3-phenoxypropyl)amino]pentoxy]-5-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?

dimethyl 4-[2-[5-[(2-hydroxy-3-phenoxypropyl)amino]pentoxy]-5-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 597.67 g/mol, XLogP of 3.97, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 4-[2-[5-[(2-hydroxy-3-phenoxypropyl)amino]pentoxy]-5-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54365444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).