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

C30H39N3O6 — CID 118897605

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

1-[2-[[3,5-diethoxy-4-(4-methoxyphenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 118897605) has the molecular formula C30H39N3O6 and a molecular weight of 537.66 g/mol. Its IUPAC name is 1-[2-[[3,5-diethoxy-4-(4-methoxyphenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[3,5-diethoxy-4-(4-methoxyphenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
• PubChem CID: 118897605
• Molecular Formula: C30H39N3O6
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.28
• IUPAC Name: 1-[2-[[3,5-diethoxy-4-(4-methoxyphenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
• SMILES: CCOc1cc(CN2CC3(CC(N4CCC(C)(C(=O)O)CC4)=NO3)C2)cc(OCC)c1-c1ccc(OC)cc1
• InChI: InChI=1S/C30H39N3O6/c1-5-37-24-15-21(16-25(38-6-2)27(24)22-7-9-23(36-4)10-8-22)18-32-19-30(20-32)17-26(31-39-30)33-13-11-29(3,12-14-33)28(34)35/h7-10,15-16H,5-6,11-14,17-20H2,1-4H3,(H,34,35)
• InChIKey: DTBXJLNOCFHFJU-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 93.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[2-[[3,5-diethoxy-4-(4-methoxyphenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid (CID 118897605) is 1-[2-[[3,5-diethoxy-4-(4-methoxyphenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[2-[[3,5-diethoxy-4-(4-methoxyphenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid is CCOc1cc(CN2CC3(CC(N4CCC(C)(C(=O)O)CC4)=NO3)C2)cc(OCC)c1-c1ccc(OC)cc1.

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

The InChIKey is DTBXJLNOCFHFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O6/c1-5-37-24-15-21(16-25(38-6-2)27(24)22-7-9-23(36-4)10-8-22)18-32-19-30(20-32)17-26(31-39-30)33-13-11-29(3,12-14-33)28(34)35/h7-10,15-16H,5-6,11-14,17-20H2,1-4H3,(H,34,35).

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

1-[2-[[3,5-diethoxy-4-(4-methoxyphenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 537.66 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3,5-diethoxy-4-(4-methoxyphenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 118897605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).