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

C19H29N5O3 — CID 97123761

IUPAC9-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nc(CC(=O)N2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)n[nH]1
InChIInChI=1S/C19H29N5O3/c1-14-20-16(22-21-14)11-18(26)23-8-6-19(7-9-23)5-4-17(25)24(13-19)12-15-3-2-10-27-15/h15H,2-13H2,1H3,(H,20,21,22)/t15-/m0/s1
InChIKeyGMRFNFAHRYEANH-HNNXBMFYSA-N
MW375.47 g/mol
LogP1.07
Rot. Bonds4

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

9-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97123761) has the molecular formula C19H29N5O3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 9-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97123761
Molecular FormulaC19H29N5O3
Molecular Weight375.47 g/mol
Exact Mass375.23
IUPAC Name9-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nc(CC(=O)N2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)n[nH]1
InChIInChI=1S/C19H29N5O3/c1-14-20-16(22-21-14)11-18(26)23-8-6-19(7-9-23)5-4-17(25)24(13-19)12-15-3-2-10-27-15/h15H,2-13H2,1H3,(H,20,21,22)/t15-/m0/s1
InChIKeyGMRFNFAHRYEANH-HNNXBMFYSA-N
XLogP1.07
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

9-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72936680
9-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97154689
9-[2-(4-methylphenyl)acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97113040
9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97129189
9-[2-(4-fluoro-3-methylphenyl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72909705
9-[2-[4-(hydroxymethyl)phenyl]acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97128034
9-(2-ethylpyrimidine-5-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97137793
9-(3-methylbut-2-enoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72891706
9-(5-methylpyridine-2-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97121852
N-(4-methylphenyl)-3-oxo-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecane-9-carboxamide
CID 97119962
9-[3-(4-fluorophenyl)propanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72921048
9-(4-methyl-1H-pyrrole-2-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97139222

Frequently Asked Questions

What is the IUPAC name of 9-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 97123761) is 9-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is Cc1nc(CC(=O)N2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)n[nH]1.
What is the InChIKey of 9-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is GMRFNFAHRYEANH-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H29N5O3/c1-14-20-16(22-21-14)11-18(26)23-8-6-19(7-9-23)5-4-17(25)24(13-19)12-15-3-2-10-27-15/h15H,2-13H2,1H3,(H,20,21,22)/t15-/m0/s1.
What are the key properties of 9-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
9-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 375.47 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97123761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).