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

C30H37N3O9 — CID 54326031

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

dimethyl 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-4-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54326031) has the molecular formula C30H37N3O9 and a molecular weight of 583.64 g/mol. Its IUPAC name is dimethyl 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-4-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-4-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 54326031
• Molecular Formula: C30H37N3O9
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.25
• IUPAC Name: dimethyl 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-4-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1OCCCCNCC(O)COc1ccccc1
• InChI: InChI=1S/C30H37N3O9/c1-19-26(29(35)39-3)28(27(20(2)32-19)30(36)40-4)24-13-12-21(33(37)38)16-25(24)41-15-9-8-14-31-17-22(34)18-42-23-10-6-5-7-11-23/h5-7,10-13,16,22,26,28,31,34H,8-9,14-15,17-18H2,1-4H3
• InChIKey: SUZQBKWULGZHDD-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 158.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	3.58
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-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-4-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of dimethyl 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-4-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54326031) is dimethyl 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-4-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for dimethyl 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-4-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1OCCCCNCC(O)COc1ccccc1.

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

The InChIKey is SUZQBKWULGZHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O9/c1-19-26(29(35)39-3)28(27(20(2)32-19)30(36)40-4)24-13-12-21(33(37)38)16-25(24)41-15-9-8-14-31-17-22(34)18-42-23-10-6-5-7-11-23/h5-7,10-13,16,22,26,28,31,34H,8-9,14-15,17-18H2,1-4H3.

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

dimethyl 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-4-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 583.64 g/mol, XLogP of 3.58, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-4-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54326031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).