4-[2-[1-[(2-hydroxy-3-phenoxypropyl)amino]but-2-ynoxy]-5-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

C29H32N2O8 — CID 70419666

About 4-[2-[1-[(2-hydroxy-3-phenoxypropyl)amino]but-2-ynoxy]-5-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

4-[2-[1-[(2-hydroxy-3-phenoxypropyl)amino]but-2-ynoxy]-5-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 70419666) has the molecular formula C29H32N2O8 and a molecular weight of 536.58 g/mol. Its IUPAC name is 4-[2-[1-[(2-hydroxy-3-phenoxypropyl)amino]but-2-ynoxy]-5-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[1-[(2-hydroxy-3-phenoxypropyl)amino]but-2-ynoxy]-5-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
• PubChem CID: 70419666
• Molecular Formula: C29H32N2O8
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.22
• IUPAC Name: 4-[2-[1-[(2-hydroxy-3-phenoxypropyl)amino]but-2-ynoxy]-5-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
• SMILES: CC#CC(NCC(O)COc1ccccc1)Oc1ccc(OC)cc1C1C(C(=O)O)=C(C)NC(C)=C1C(=O)O
• InChI: InChI=1S/C29H32N2O8/c1-5-9-24(30-15-19(32)16-38-20-10-7-6-8-11-20)39-23-13-12-21(37-4)14-22(23)27-25(28(33)34)17(2)31-18(3)26(27)29(35)36/h6-8,10-14,19,24,27,30-32H,15-16H2,1-4H3,(H,33,34)(H,35,36)
• InChIKey: YPKBKIKEEQUORX-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 146.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(2-hydroxy-3-phenoxypropyl)amino]but-2-ynoxy]-5-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?

The IUPAC name of 4-[2-[1-[(2-hydroxy-3-phenoxypropyl)amino]but-2-ynoxy]-5-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 70419666) is 4-[2-[1-[(2-hydroxy-3-phenoxypropyl)amino]but-2-ynoxy]-5-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

What is the SMILES notation for 4-[2-[1-[(2-hydroxy-3-phenoxypropyl)amino]but-2-ynoxy]-5-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?

The canonical SMILES for 4-[2-[1-[(2-hydroxy-3-phenoxypropyl)amino]but-2-ynoxy]-5-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is CC#CC(NCC(O)COc1ccccc1)Oc1ccc(OC)cc1C1C(C(=O)O)=C(C)NC(C)=C1C(=O)O.

What is the InChIKey of 4-[2-[1-[(2-hydroxy-3-phenoxypropyl)amino]but-2-ynoxy]-5-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?

The InChIKey is YPKBKIKEEQUORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O8/c1-5-9-24(30-15-19(32)16-38-20-10-7-6-8-11-20)39-23-13-12-21(37-4)14-22(23)27-25(28(33)34)17(2)31-18(3)26(27)29(35)36/h6-8,10-14,19,24,27,30-32H,15-16H2,1-4H3,(H,33,34)(H,35,36).

What are the key properties of 4-[2-[1-[(2-hydroxy-3-phenoxypropyl)amino]but-2-ynoxy]-5-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?

4-[2-[1-[(2-hydroxy-3-phenoxypropyl)amino]but-2-ynoxy]-5-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 536.58 g/mol, XLogP of 2.86, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[(2-hydroxy-3-phenoxypropyl)amino]but-2-ynoxy]-5-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 70419666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).