8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C30H31N7O4 — CID 51360781

About 8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 51360781) has the molecular formula C30H31N7O4 and a molecular weight of 553.62 g/mol. Its IUPAC name is 8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 51360781
• Molecular Formula: C30H31N7O4
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.24
• IUPAC Name: 8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: COc1ccc(C(c2nnnn2-c2ccc3c(c2)OCCO3)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
• InChI: InChI=1S/C30H31N7O4/c1-39-24-10-7-21(8-11-24)27(28-32-33-34-37(28)23-9-12-25-26(19-23)41-18-17-40-25)35-15-13-30(14-16-35)29(38)31-20-36(30)22-5-3-2-4-6-22/h2-12,19,27H,13-18,20H2,1H3,(H,31,38)
• InChIKey: FYTJZJYWLSJQSR-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 106.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 51360781) is 8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is COc1ccc(C(c2nnnn2-c2ccc3c(c2)OCCO3)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1.

What is the InChIKey of 8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is FYTJZJYWLSJQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O4/c1-39-24-10-7-21(8-11-24)27(28-32-33-34-37(28)23-9-12-25-26(19-23)41-18-17-40-25)35-15-13-30(14-16-35)29(38)31-20-36(30)22-5-3-2-4-6-22/h2-12,19,27H,13-18,20H2,1H3,(H,31,38).

What are the key properties of 8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 553.62 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 51360781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).