5-benzyl-2-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-2,5-diazaspiro[3.4]octane

C28H35N5O — CID 164857153

IUPAC5-benzyl-2-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-2,5-diazaspiro[3.4]octane
SMILESCc1cc(N2CC3(CCCN3Cc3ccccc3)C2)ccc1-c1cn(C[C@H]2CCCCO2)nn1
InChIInChI=1S/C28H35N5O/c1-22-16-24(11-12-26(22)27-19-33(30-29-27)18-25-10-5-6-15-34-25)31-20-28(21-31)13-7-14-32(28)17-23-8-3-2-4-9-23/h2-4,8-9,11-12,16,19,25H,5-7,10,13-15,17-18,20-21H2,1H3/t25-/m1/s1
InChIKeyVTPVKVUVSJGLMV-RUZDIDTESA-N
MW457.62 g/mol
LogP4.68
Rot. Bonds6

About 5-benzyl-2-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-2,5-diazaspiro[3.4]octane

5-benzyl-2-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-2,5-diazaspiro[3.4]octane (PubChem CID 164857153) has the molecular formula C28H35N5O and a molecular weight of 457.62 g/mol. Its IUPAC name is 5-benzyl-2-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-2,5-diazaspiro[3.4]octane.

Molecular Properties

Compound Name5-benzyl-2-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-2,5-diazaspiro[3.4]octane
PubChem CID164857153
Molecular FormulaC28H35N5O
Molecular Weight457.62 g/mol
Exact Mass457.28
IUPAC Name5-benzyl-2-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-2,5-diazaspiro[3.4]octane
SMILESCc1cc(N2CC3(CCCN3Cc3ccccc3)C2)ccc1-c1cn(C[C@H]2CCCCO2)nn1
InChIInChI=1S/C28H35N5O/c1-22-16-24(11-12-26(22)27-19-33(30-29-27)18-25-10-5-6-15-34-25)31-20-28(21-31)13-7-14-32(28)17-23-8-3-2-4-9-23/h2-4,8-9,11-12,16,19,25H,5-7,10,13-15,17-18,20-21H2,1H3/t25-/m1/s1
InChIKeyVTPVKVUVSJGLMV-RUZDIDTESA-N
XLogP4.68
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine
CID 164857089
4-[5-(3,3-dimethylazetidin-1-yl)-2,4-dimethylphenyl]-1-(oxan-2-ylmethyl)triazole
CID 164857452
3-[3-methyl-4-[1-(oxan-2-ylmethyl)triazol-4-yl]phenyl]prop-2-ynyl methanesulfonate
CID 164858406
5-(3-anilinoprop-1-ynyl)-N,N-dimethyl-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]aniline
CID 164856997
N,2-dimethyl-1-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenoxy]propan-2-amine
CID 164857817
tert-butyl N-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]carbamate
CID 164857042
4-[4-(2-cyclopropylethynyl)-2-(methoxymethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole
CID 164857944
2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-5-(2-phenylethynyl)pyridine
CID 164856878
(2Z)-2-[4-(7-benzyl-2,7-diazaspiro[3.4]octan-2-yl)-2-methylphenyl]-2-hydrazinylidene-N-(oxan-2-ylmethyl)ethanimine
CID 164857739
2-[5-(2-cyclopropylethynyl)-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]acetonitrile
CID 164856999
(2Z)-2-[4-(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-methylphenyl]-2-hydrazinylidene-N-(oxan-2-ylmethyl)ethanimine
CID 164856837
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-4,4-dimethyloxolan-2-yl]methyl]triazole
CID 164857728

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-2,5-diazaspiro[3.4]octane?
The IUPAC name of 5-benzyl-2-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-2,5-diazaspiro[3.4]octane (CID 164857153) is 5-benzyl-2-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-2,5-diazaspiro[3.4]octane.
What is the SMILES notation for 5-benzyl-2-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-2,5-diazaspiro[3.4]octane?
The canonical SMILES for 5-benzyl-2-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-2,5-diazaspiro[3.4]octane is Cc1cc(N2CC3(CCCN3Cc3ccccc3)C2)ccc1-c1cn(C[C@H]2CCCCO2)nn1.
What is the InChIKey of 5-benzyl-2-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-2,5-diazaspiro[3.4]octane?
The InChIKey is VTPVKVUVSJGLMV-RUZDIDTESA-N. The full InChI is InChI=1S/C28H35N5O/c1-22-16-24(11-12-26(22)27-19-33(30-29-27)18-25-10-5-6-15-34-25)31-20-28(21-31)13-7-14-32(28)17-23-8-3-2-4-9-23/h2-4,8-9,11-12,16,19,25H,5-7,10,13-15,17-18,20-21H2,1H3/t25-/m1/s1.
What are the key properties of 5-benzyl-2-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-2,5-diazaspiro[3.4]octane?
5-benzyl-2-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-2,5-diazaspiro[3.4]octane has a molecular weight of 457.62 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-2,5-diazaspiro[3.4]octane is sourced from PubChem (CID 164857153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).