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

C31H33N7O3 — CID 51360778

IUPAC8-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(C(CCc1ccccc1)c1nnnn1-c1ccc3c(c1)OCCO3)CC2
InChIInChI=1S/C31H33N7O3/c39-30-31(37(22-32-30)24-9-5-2-6-10-24)15-17-36(18-16-31)26(13-11-23-7-3-1-4-8-23)29-33-34-35-38(29)25-12-14-27-28(21-25)41-20-19-40-27/h1-10,12,14,21,26H,11,13,15-20,22H2,(H,32,39)
InChIKeyXOMUVVCCLFYKKL-UHFFFAOYSA-N
MW551.65 g/mol
LogP3.54
Rot. Bonds7

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

8-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 51360778) has the molecular formula C31H33N7O3 and a molecular weight of 551.65 g/mol. Its IUPAC name is 8-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID51360778
Molecular FormulaC31H33N7O3
Molecular Weight551.65 g/mol
Exact Mass551.26
IUPAC Name8-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(C(CCc1ccccc1)c1nnnn1-c1ccc3c(c1)OCCO3)CC2
InChIInChI=1S/C31H33N7O3/c39-30-31(37(22-32-30)24-9-5-2-6-10-24)15-17-36(18-16-31)26(13-11-23-7-3-1-4-8-23)29-33-34-35-38(29)25-12-14-27-28(21-25)41-20-19-40-27/h1-10,12,14,21,26H,11,13,15-20,22H2,(H,32,39)
InChIKeyXOMUVVCCLFYKKL-UHFFFAOYSA-N
XLogP3.54
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.65
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 51360778) is 8-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(c2ccccc2)C12CCN(C(CCc1ccccc1)c1nnnn1-c1ccc3c(c1)OCCO3)CC2.
What is the InChIKey of 8-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is XOMUVVCCLFYKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O3/c39-30-31(37(22-32-30)24-9-5-2-6-10-24)15-17-36(18-16-31)26(13-11-23-7-3-1-4-8-23)29-33-34-35-38(29)25-12-14-27-28(21-25)41-20-19-40-27/h1-10,12,14,21,26H,11,13,15-20,22H2,(H,32,39).
What are the key properties of 8-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 551.65 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 51360778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).