8-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C30H33N7O3 — CID 51360807

IUPAC8-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1cccc(C(c2nnnn2Cc2ccccc2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)c1OC
InChIInChI=1S/C30H33N7O3/c1-39-25-15-9-14-24(27(25)40-2)26(28-32-33-34-37(28)20-22-10-5-3-6-11-22)35-18-16-30(17-19-35)29(38)31-21-36(30)23-12-7-4-8-13-23/h3-15,26H,16-21H2,1-2H3,(H,31,38)
InChIKeyKJPMZVPLCTZYLD-UHFFFAOYSA-N
MW539.64 g/mol
LogP3.26
Rot. Bonds8

About 8-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 51360807) has the molecular formula C30H33N7O3 and a molecular weight of 539.64 g/mol. Its IUPAC name is 8-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID51360807
Molecular FormulaC30H33N7O3
Molecular Weight539.64 g/mol
Exact Mass539.26
IUPAC Name8-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1cccc(C(c2nnnn2Cc2ccccc2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)c1OC
InChIInChI=1S/C30H33N7O3/c1-39-25-15-9-14-24(27(25)40-2)26(28-32-33-34-37(28)20-22-10-5-3-6-11-22)35-18-16-30(17-19-35)29(38)31-21-36(30)23-12-7-4-8-13-23/h3-15,26H,16-21H2,1-2H3,(H,31,38)
InChIKeyKJPMZVPLCTZYLD-UHFFFAOYSA-N
XLogP3.26
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(2,3-Dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-4-phenyl-piperazine
CID 650046
1-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(2,3-dimethoxy-phenyl)-methyl]-4-(4-methoxy-phenyl)-piperazine
CID 6603437
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-(2,3-Dimethoxyphenyl)-2-acetamido-N-[1-(1-phenyl-1,2,3,4-tetrazol-5-YL)piperidin-4-YL]propanamide
CID 3231808
3-[1-[(2,3-dimethoxyphenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360322
3-[1-[(2,3-dimethoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360331
3-[1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360343
3-[1-[(1-cyclohexyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360355
3-[1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360366
3-[1-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360378
1-[(2,3-dimethoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 51360409
8-[[1-(2,3-Dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360777

Frequently Asked Questions

What is the IUPAC name of 8-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 51360807) is 8-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is COc1cccc(C(c2nnnn2Cc2ccccc2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)c1OC.
What is the InChIKey of 8-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is KJPMZVPLCTZYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O3/c1-39-25-15-9-14-24(27(25)40-2)26(28-32-33-34-37(28)20-22-10-5-3-6-11-22)35-18-16-30(17-19-35)29(38)31-21-36(30)23-12-7-4-8-13-23/h3-15,26H,16-21H2,1-2H3,(H,31,38).
What are the key properties of 8-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 539.64 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 51360807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).