2-benzyl-9-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

C20H27N5O — CID 70713337

IUPAC2-benzyl-9-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nc(CN2CCC3(CCC(=O)N(Cc4ccccc4)C3)CC2)n[nH]1
InChIInChI=1S/C20H27N5O/c1-16-21-18(23-22-16)14-24-11-9-20(10-12-24)8-7-19(26)25(15-20)13-17-5-3-2-4-6-17/h2-6H,7-15H2,1H3,(H,21,22,23)
InChIKeyZDCXPCDEIRTGRZ-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.52
Rot. Bonds4

About 2-benzyl-9-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

2-benzyl-9-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70713337) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-benzyl-9-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-benzyl-9-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70713337
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name2-benzyl-9-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nc(CN2CCC3(CCC(=O)N(Cc4ccccc4)C3)CC2)n[nH]1
InChIInChI=1S/C20H27N5O/c1-16-21-18(23-22-16)14-24-11-9-20(10-12-24)8-7-19(26)25(15-20)13-17-5-3-2-4-6-17/h2-6H,7-15H2,1H3,(H,21,22,23)
InChIKeyZDCXPCDEIRTGRZ-UHFFFAOYSA-N
XLogP2.52
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-benzyl-9-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one with MolForge

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Related Compounds

2-benzyl-9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70756757
2-benzyl-9-[(2R)-3-hydroxy-2-methylpropyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70740041
2-benzyl-9-ethylsulfonyl-2,9-diazaspiro[5.5]undecan-3-one
CID 72929649
1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5,5-diphenylpiperidin-2-one
CID 72938198
2-benzyl-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97152355
9-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72841227
9-[(1-methylbenzimidazol-2-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70765030
5-methyl-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-phenylpiperidin-2-one
CID 72913001
9-[(2-ethoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70745249
2-benzyl-9-(2-propoxyacetyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72847825
2-benzyl-9-[[(2R)-oxan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97136898
9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70729722

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-9-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-benzyl-9-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 70713337) is 2-benzyl-9-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-benzyl-9-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-benzyl-9-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is Cc1nc(CN2CCC3(CCC(=O)N(Cc4ccccc4)C3)CC2)n[nH]1.
What is the InChIKey of 2-benzyl-9-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is ZDCXPCDEIRTGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-16-21-18(23-22-16)14-24-11-9-20(10-12-24)8-7-19(26)25(15-20)13-17-5-3-2-4-6-17/h2-6H,7-15H2,1H3,(H,21,22,23).
What are the key properties of 2-benzyl-9-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
2-benzyl-9-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 353.47 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-9-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70713337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).