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

C33H31N7O3 — CID 51360785

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

8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 51360785) has the molecular formula C33H31N7O3 and a molecular weight of 573.66 g/mol. Its IUPAC name is 8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-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]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 51360785
• Molecular Formula: C33H31N7O3
• Molecular Weight: 573.66 g/mol
• Exact Mass: 573.25
• IUPAC Name: 8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: O=C1NCN(c2ccccc2)C12CCN(C(c1cccc3ccccc13)c1nnnn1-c1ccc3c(c1)OCCO3)CC2
• InChI: InChI=1S/C33H31N7O3/c41-32-33(39(22-34-32)24-9-2-1-3-10-24)15-17-38(18-16-33)30(27-12-6-8-23-7-4-5-11-26(23)27)31-35-36-37-40(31)25-13-14-28-29(21-25)43-20-19-42-28/h1-14,21,30H,15-20,22H2,(H,34,41)
• InChIKey: WTHSUPXCWJNQQZ-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 97.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.66
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-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]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 51360785) is 8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)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-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-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]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(c2ccccc2)C12CCN(C(c1cccc3ccccc13)c1nnnn1-c1ccc3c(c1)OCCO3)CC2.

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

The InChIKey is WTHSUPXCWJNQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N7O3/c41-32-33(39(22-34-32)24-9-2-1-3-10-24)15-17-38(18-16-33)30(27-12-6-8-23-7-4-5-11-26(23)27)31-35-36-37-40(31)25-13-14-28-29(21-25)43-20-19-42-28/h1-14,21,30H,15-20,22H2,(H,34,41).

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

8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 573.66 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 51360785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).