8-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C28H35N7O2 — CID 51360823

IUPAC8-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1ccc(C(c2nnnn2C2CCCCC2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
InChIInChI=1S/C28H35N7O2/c1-37-24-14-12-21(13-15-24)25(26-30-31-32-35(26)23-10-6-3-7-11-23)33-18-16-28(17-19-33)27(36)29-20-34(28)22-8-4-2-5-9-22/h2,4-5,8-9,12-15,23,25H,3,6-7,10-11,16-20H2,1H3,(H,29,36)
InChIKeyRCUNFUFMRPMKPJ-UHFFFAOYSA-N
MW501.64 g/mol
LogP3.70
Rot. Bonds6

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

8-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 51360823) has the molecular formula C28H35N7O2 and a molecular weight of 501.64 g/mol. Its IUPAC name is 8-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID51360823
Molecular FormulaC28H35N7O2
Molecular Weight501.64 g/mol
Exact Mass501.29
IUPAC Name8-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1ccc(C(c2nnnn2C2CCCCC2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
InChIInChI=1S/C28H35N7O2/c1-37-24-14-12-21(13-15-24)25(26-30-31-32-35(26)23-10-6-3-7-11-23)33-18-16-28(17-19-33)27(36)29-20-34(28)22-8-4-2-5-9-22/h2,4-5,8-9,12-15,23,25H,3,6-7,10-11,16-20H2,1H3,(H,29,36)
InChIKeyRCUNFUFMRPMKPJ-UHFFFAOYSA-N
XLogP3.70
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.64
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 51360823) is 8-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is COc1ccc(C(c2nnnn2C2CCCCC2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1.
What is the InChIKey of 8-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is RCUNFUFMRPMKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O2/c1-37-24-14-12-21(13-15-24)25(26-30-31-32-35(26)23-10-6-3-7-11-23)33-18-16-28(17-19-33)27(36)29-20-34(28)22-8-4-2-5-9-22/h2,4-5,8-9,12-15,23,25H,3,6-7,10-11,16-20H2,1H3,(H,29,36).
What are the key properties of 8-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 501.64 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 51360823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).