1-[2-[[3,5-diethoxy-4-(3-hydroxy-5-methylphenyl)phenyl]methyl]-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid

C31H40N2O6 — CID 129143298

About 1-[2-[[3,5-diethoxy-4-(3-hydroxy-5-methylphenyl)phenyl]methyl]-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid

1-[2-[[3,5-diethoxy-4-(3-hydroxy-5-methylphenyl)phenyl]methyl]-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 129143298) has the molecular formula C31H40N2O6 and a molecular weight of 536.67 g/mol. Its IUPAC name is 1-[2-[[3,5-diethoxy-4-(3-hydroxy-5-methylphenyl)phenyl]methyl]-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[3,5-diethoxy-4-(3-hydroxy-5-methylphenyl)phenyl]methyl]-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
• PubChem CID: 129143298
• Molecular Formula: C31H40N2O6
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.29
• IUPAC Name: 1-[2-[[3,5-diethoxy-4-(3-hydroxy-5-methylphenyl)phenyl]methyl]-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
• SMILES: CCOc1cc(CC2CC3(CC(N4CCC(C)(C(=O)O)CC4)=NO3)C2)cc(OCC)c1-c1cc(C)cc(O)c1
• InChI: InChI=1S/C31H40N2O6/c1-5-37-25-14-21(15-26(38-6-2)28(25)23-11-20(3)12-24(34)16-23)13-22-17-31(18-22)19-27(32-39-31)33-9-7-30(4,8-10-33)29(35)36/h11-12,14-16,22,34H,5-10,13,17-19H2,1-4H3,(H,35,36)
• InChIKey: PJYPCOKDSSDSHU-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 100.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3,5-diethoxy-4-(3-hydroxy-5-methylphenyl)phenyl]methyl]-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[[3,5-diethoxy-4-(3-hydroxy-5-methylphenyl)phenyl]methyl]-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid (CID 129143298) is 1-[2-[[3,5-diethoxy-4-(3-hydroxy-5-methylphenyl)phenyl]methyl]-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[[3,5-diethoxy-4-(3-hydroxy-5-methylphenyl)phenyl]methyl]-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[[3,5-diethoxy-4-(3-hydroxy-5-methylphenyl)phenyl]methyl]-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid is CCOc1cc(CC2CC3(CC(N4CCC(C)(C(=O)O)CC4)=NO3)C2)cc(OCC)c1-c1cc(C)cc(O)c1.

What is the InChIKey of 1-[2-[[3,5-diethoxy-4-(3-hydroxy-5-methylphenyl)phenyl]methyl]-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid?

The InChIKey is PJYPCOKDSSDSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O6/c1-5-37-25-14-21(15-26(38-6-2)28(25)23-11-20(3)12-24(34)16-23)13-22-17-31(18-22)19-27(32-39-31)33-9-7-30(4,8-10-33)29(35)36/h11-12,14-16,22,34H,5-10,13,17-19H2,1-4H3,(H,35,36).

What are the key properties of 1-[2-[[3,5-diethoxy-4-(3-hydroxy-5-methylphenyl)phenyl]methyl]-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid?

1-[2-[[3,5-diethoxy-4-(3-hydroxy-5-methylphenyl)phenyl]methyl]-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 536.67 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3,5-diethoxy-4-(3-hydroxy-5-methylphenyl)phenyl]methyl]-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 129143298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).