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

C32H30N8O3 — CID 51360779

About 8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-quinolin-4-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]-quinolin-4-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 51360779) has the molecular formula C32H30N8O3 and a molecular weight of 574.64 g/mol. Its IUPAC name is 8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-quinolin-4-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]-quinolin-4-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 51360779
• Molecular Formula: C32H30N8O3
• Molecular Weight: 574.64 g/mol
• Exact Mass: 574.24
• IUPAC Name: 8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-quinolin-4-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: O=C1NCN(c2ccccc2)C12CCN(C(c1ccnc3ccccc13)c1nnnn1-c1ccc3c(c1)OCCO3)CC2
• InChI: InChI=1S/C32H30N8O3/c41-31-32(39(21-34-31)22-6-2-1-3-7-22)13-16-38(17-14-32)29(25-12-15-33-26-9-5-4-8-24(25)26)30-35-36-37-40(30)23-10-11-27-28(20-23)43-19-18-42-27/h1-12,15,20,29H,13-14,16-19,21H2,(H,34,41)
• InChIKey: GRDOAMQKRYWYFE-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 110.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.64
LogP ≤ 5	3.50
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]-quinolin-4-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]-quinolin-4-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 51360779) is 8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-quinolin-4-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]-quinolin-4-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]-quinolin-4-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(c2ccccc2)C12CCN(C(c1ccnc3ccccc13)c1nnnn1-c1ccc3c(c1)OCCO3)CC2.

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

The InChIKey is GRDOAMQKRYWYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N8O3/c41-31-32(39(21-34-31)22-6-2-1-3-7-22)13-16-38(17-14-32)29(25-12-15-33-26-9-5-4-8-24(25)26)30-35-36-37-40(30)23-10-11-27-28(20-23)43-19-18-42-27/h1-12,15,20,29H,13-14,16-19,21H2,(H,34,41).

What are the key properties of 8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-quinolin-4-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]-quinolin-4-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 574.64 g/mol, XLogP of 3.50, 5 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]-quinolin-4-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 51360779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).