8-[(1-tert-butyltetrazol-5-yl)-cyclopropylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C22H31N7O — CID 51360854

IUPAC8-[(1-tert-butyltetrazol-5-yl)-cyclopropylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC(C)(C)n1nnnc1C(C1CC1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIInChI=1S/C22H31N7O/c1-21(2,3)29-19(24-25-26-29)18(16-9-10-16)27-13-11-22(12-14-27)20(30)23-15-28(22)17-7-5-4-6-8-17/h4-8,16,18H,9-15H2,1-3H3,(H,23,30)
InChIKeyVXCWUGAUSNZIFM-UHFFFAOYSA-N
MW409.54 g/mol
LogP2.31
Rot. Bonds4

About 8-[(1-tert-butyltetrazol-5-yl)-cyclopropylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[(1-tert-butyltetrazol-5-yl)-cyclopropylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 51360854) has the molecular formula C22H31N7O and a molecular weight of 409.54 g/mol. Its IUPAC name is 8-[(1-tert-butyltetrazol-5-yl)-cyclopropylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[(1-tert-butyltetrazol-5-yl)-cyclopropylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID51360854
Molecular FormulaC22H31N7O
Molecular Weight409.54 g/mol
Exact Mass409.26
IUPAC Name8-[(1-tert-butyltetrazol-5-yl)-cyclopropylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC(C)(C)n1nnnc1C(C1CC1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIInChI=1S/C22H31N7O/c1-21(2,3)29-19(24-25-26-29)18(16-9-10-16)27-13-11-22(12-14-27)20(30)23-15-28(22)17-7-5-4-6-8-17/h4-8,16,18H,9-15H2,1-3H3,(H,23,30)
InChIKeyVXCWUGAUSNZIFM-UHFFFAOYSA-N
XLogP2.31
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S,4S)-4-[4-(1-phenyltetrazol-5-yl)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 68419268
1-[8-(1-tert-Butyl-1H-tetrazol-5-ylmethyl)-8-aza-bicyclo[3.2.1]oct-3-yl]-3-phenyl-urea
CID 648721
3-[1-[1-(1-tert-butyltetrazol-5-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360393
1-Phenyl-8-(1-phenyl-1H-tetrazol-5-yl)-1,3,8-triaza-spiro[4.5]decan-4-one
CID 648582
8-(1-(1-cyclopentyl-1H-tetrazol-5-yl)-3-phenylpropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360083
3-[1-[(1-butyltetrazol-5-yl)-cyclopropylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360381
8-[1-[1-(2,6-Dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360788
8-[Cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360790
8-[[1-(2,6-Dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360795
8-[1-(1-Benzyltetrazol-5-yl)-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360808
8-[(1-Benzyltetrazol-5-yl)-cyclopropylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360810
8-[1-(1-Benzyltetrazol-5-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360812

Frequently Asked Questions

What is the IUPAC name of 8-[(1-tert-butyltetrazol-5-yl)-cyclopropylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[(1-tert-butyltetrazol-5-yl)-cyclopropylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 51360854) is 8-[(1-tert-butyltetrazol-5-yl)-cyclopropylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[(1-tert-butyltetrazol-5-yl)-cyclopropylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[(1-tert-butyltetrazol-5-yl)-cyclopropylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CC(C)(C)n1nnnc1C(C1CC1)N1CCC2(CC1)C(=O)NCN2c1ccccc1.
What is the InChIKey of 8-[(1-tert-butyltetrazol-5-yl)-cyclopropylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is VXCWUGAUSNZIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O/c1-21(2,3)29-19(24-25-26-29)18(16-9-10-16)27-13-11-22(12-14-27)20(30)23-15-28(22)17-7-5-4-6-8-17/h4-8,16,18H,9-15H2,1-3H3,(H,23,30).
What are the key properties of 8-[(1-tert-butyltetrazol-5-yl)-cyclopropylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[(1-tert-butyltetrazol-5-yl)-cyclopropylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 409.54 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-tert-butyltetrazol-5-yl)-cyclopropylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 51360854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).