8-[1-benzofuran-2-yl-(1-cyclopentyltetrazol-5-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C28H31N7O2 — CID 51360829

About 8-[1-benzofuran-2-yl-(1-cyclopentyltetrazol-5-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[1-benzofuran-2-yl-(1-cyclopentyltetrazol-5-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 51360829) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 8-[1-benzofuran-2-yl-(1-cyclopentyltetrazol-5-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 8-[1-benzofuran-2-yl-(1-cyclopentyltetrazol-5-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 51360829
• Molecular Formula: C28H31N7O2
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.25
• IUPAC Name: 8-[1-benzofuran-2-yl-(1-cyclopentyltetrazol-5-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: O=C1NCN(c2ccccc2)C12CCN(C(c1cc3ccccc3o1)c1nnnn1C1CCCC1)CC2
• InChI: InChI=1S/C28H31N7O2/c36-27-28(34(19-29-27)21-9-2-1-3-10-21)14-16-33(17-15-28)25(24-18-20-8-4-7-13-23(20)37-24)26-30-31-32-35(26)22-11-5-6-12-22/h1-4,7-10,13,18,22,25H,5-6,11-12,14-17,19H2,(H,29,36)
• InChIKey: UVDYCGJNHJWQEA-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[1-benzofuran-2-yl-(1-cyclopentyltetrazol-5-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 8-[1-benzofuran-2-yl-(1-cyclopentyltetrazol-5-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 51360829) is 8-[1-benzofuran-2-yl-(1-cyclopentyltetrazol-5-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 8-[1-benzofuran-2-yl-(1-cyclopentyltetrazol-5-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 8-[1-benzofuran-2-yl-(1-cyclopentyltetrazol-5-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(c2ccccc2)C12CCN(C(c1cc3ccccc3o1)c1nnnn1C1CCCC1)CC2.

What is the InChIKey of 8-[1-benzofuran-2-yl-(1-cyclopentyltetrazol-5-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is UVDYCGJNHJWQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2/c36-27-28(34(19-29-27)21-9-2-1-3-10-21)14-16-33(17-15-28)25(24-18-20-8-4-7-13-23(20)37-24)26-30-31-32-35(26)22-11-5-6-12-22/h1-4,7-10,13,18,22,25H,5-6,11-12,14-17,19H2,(H,29,36).

What are the key properties of 8-[1-benzofuran-2-yl-(1-cyclopentyltetrazol-5-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

8-[1-benzofuran-2-yl-(1-cyclopentyltetrazol-5-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 497.60 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-benzofuran-2-yl-(1-cyclopentyltetrazol-5-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 51360829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).