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

C29H31N7O — CID 51360795

IUPAC8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCc1cccc(C)c1-n1nnnc1C(c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIInChI=1S/C29H31N7O/c1-21-10-9-11-22(2)25(21)36-27(31-32-33-36)26(23-12-5-3-6-13-23)34-18-16-29(17-19-34)28(37)30-20-35(29)24-14-7-4-8-15-24/h3-15,26H,16-20H2,1-2H3,(H,30,37)
InChIKeyQALQBHFOQIOQEO-UHFFFAOYSA-N
MW493.62 g/mol
LogP3.80
Rot. Bonds5

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

8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 51360795) has the molecular formula C29H31N7O and a molecular weight of 493.62 g/mol. Its IUPAC name is 8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID51360795
Molecular FormulaC29H31N7O
Molecular Weight493.62 g/mol
Exact Mass493.26
IUPAC Name8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCc1cccc(C)c1-n1nnnc1C(c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIInChI=1S/C29H31N7O/c1-21-10-9-11-22(2)25(21)36-27(31-32-33-36)26(23-12-5-3-6-13-23)34-18-16-29(17-19-34)28(37)30-20-35(29)24-14-7-4-8-15-24/h3-15,26H,16-20H2,1-2H3,(H,30,37)
InChIKeyQALQBHFOQIOQEO-UHFFFAOYSA-N
XLogP3.80
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 51360795) is 8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is Cc1cccc(C)c1-n1nnnc1C(c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1.
What is the InChIKey of 8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is QALQBHFOQIOQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O/c1-21-10-9-11-22(2)25(21)36-27(31-32-33-36)26(23-12-5-3-6-13-23)34-18-16-29(17-19-34)28(37)30-20-35(29)24-14-7-4-8-15-24/h3-15,26H,16-20H2,1-2H3,(H,30,37).
What are the key properties of 8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 493.62 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 51360795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).