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

C30H33N7O2 — CID 51360791

IUPAC8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1ccc(C(c2nnnn2-c2c(C)cccc2C)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
InChIInChI=1S/C30H33N7O2/c1-21-8-7-9-22(2)26(21)37-28(32-33-34-37)27(23-12-14-25(39-3)15-13-23)35-18-16-30(17-19-35)29(38)31-20-36(30)24-10-5-4-6-11-24/h4-15,27H,16-20H2,1-3H3,(H,31,38)
InChIKeyOQAYFFMODBATKX-UHFFFAOYSA-N
MW523.64 g/mol
LogP3.81
Rot. Bonds6

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

8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 51360791) has the molecular formula C30H33N7O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID51360791
Molecular FormulaC30H33N7O2
Molecular Weight523.64 g/mol
Exact Mass523.27
IUPAC Name8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1ccc(C(c2nnnn2-c2c(C)cccc2C)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
InChIInChI=1S/C30H33N7O2/c1-21-8-7-9-22(2)26(21)37-28(32-33-34-37)27(23-12-14-25(39-3)15-13-23)35-18-16-30(17-19-35)29(38)31-20-36(30)24-10-5-4-6-11-24/h4-15,27H,16-20H2,1-3H3,(H,31,38)
InChIKeyOQAYFFMODBATKX-UHFFFAOYSA-N
XLogP3.81
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-acetamido-3-(4-methoxyphenyl)-N-[1-(1-phenyl-5-tetrazolyl)-4-piperidinyl]propanamide
CID 652603
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 11540510
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
3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 645340
3-({1-[(4-Methoxyphenyl)methyl]-1,2,3,4-tetrazol-5-YL}(4-methylpiperazin-1-YL)methyl)-6-methyl-1H-quinolin-2-one
CID 3182485
3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 3182835
3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360325
3-[1-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360335
3-[1-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360347
3-[1-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360359
1-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 51360413
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

Frequently Asked Questions

What is the IUPAC name of 8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 51360791) is 8-[[1-(2,6-dimethylphenyl)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-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is COc1ccc(C(c2nnnn2-c2c(C)cccc2C)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1.
What is the InChIKey of 8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is OQAYFFMODBATKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2/c1-21-8-7-9-22(2)26(21)37-28(32-33-34-37)27(23-12-14-25(39-3)15-13-23)35-18-16-30(17-19-35)29(38)31-20-36(30)24-10-5-4-6-11-24/h4-15,27H,16-20H2,1-3H3,(H,31,38).
What are the key properties of 8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 523.64 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 51360791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).