8-[[1-(4-methoxyphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C32H31N7O2 — CID 51360803

About 8-[[1-(4-methoxyphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[[1-(4-methoxyphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 51360803) has the molecular formula C32H31N7O2 and a molecular weight of 545.65 g/mol. Its IUPAC name is 8-[[1-(4-methoxyphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 8-[[1-(4-methoxyphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 51360803
• Molecular Formula: C32H31N7O2
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.25
• IUPAC Name: 8-[[1-(4-methoxyphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: COc1ccc(-n2nnnc2C(c2cccc3ccccc23)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
• InChI: InChI=1S/C32H31N7O2/c1-41-26-16-14-25(15-17-26)39-30(34-35-36-39)29(28-13-7-9-23-8-5-6-12-27(23)28)37-20-18-32(19-21-37)31(40)33-22-38(32)24-10-3-2-4-11-24/h2-17,29H,18-22H2,1H3,(H,33,40)
• InChIKey: NTXLFOPRZOOAPQ-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[[1-(4-methoxyphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 8-[[1-(4-methoxyphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 51360803) is 8-[[1-(4-methoxyphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 8-[[1-(4-methoxyphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 8-[[1-(4-methoxyphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is COc1ccc(-n2nnnc2C(c2cccc3ccccc23)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1.

What is the InChIKey of 8-[[1-(4-methoxyphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is NTXLFOPRZOOAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O2/c1-41-26-16-14-25(15-17-26)39-30(34-35-36-39)29(28-13-7-9-23-8-5-6-12-27(23)28)37-20-18-32(19-21-37)31(40)33-22-38(32)24-10-3-2-4-11-24/h2-17,29H,18-22H2,1H3,(H,33,40).

What are the key properties of 8-[[1-(4-methoxyphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

8-[[1-(4-methoxyphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 545.65 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[1-(4-methoxyphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 51360803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).