1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone

C23H31N3O2 — CID 154741195

IUPAC1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
SMILESCc1noc(C)c1CC(=O)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C23H31N3O2/c1-18-21(19(2)28-24-18)16-22(27)26-14-10-23(11-15-26)8-12-25(13-9-23)17-20-6-4-3-5-7-20/h3-7H,8-17H2,1-2H3
InChIKeyZXBPAKRRDXJEMP-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.74
Rot. Bonds4

About 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone

1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone (PubChem CID 154741195) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
PubChem CID154741195
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
SMILESCc1noc(C)c1CC(=O)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C23H31N3O2/c1-18-21(19(2)28-24-18)16-22(27)26-14-10-23(11-15-26)8-12-25(13-9-23)17-20-6-4-3-5-7-20/h3-7H,8-17H2,1-2H3
InChIKeyZXBPAKRRDXJEMP-UHFFFAOYSA-N
XLogP3.74
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 154866413
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(5S)-9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 25365402
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 31114163
2-benzyl-6-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazine-1-carbonyl]pyridazin-3-one
CID 86877419
4-[[(5R)-2-benzyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 97483058
1-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 86877503
1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone
CID 3235224
1-(4-benzoylpiperidin-1-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 18133741
(2-benzyl-2,9-diazaspiro[5.5]undecan-9-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 3234594
4-benzyl-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-N-methylpiperazine-2-carboxamide
CID 175657840
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 47022417
(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 95020300

Frequently Asked Questions

What is the IUPAC name of 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone?
The IUPAC name of 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone (CID 154741195) is 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone.
What is the SMILES notation for 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone?
The canonical SMILES for 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone is Cc1noc(C)c1CC(=O)N1CCC2(CCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone?
The InChIKey is ZXBPAKRRDXJEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-18-21(19(2)28-24-18)16-22(27)26-14-10-23(11-15-26)8-12-25(13-9-23)17-20-6-4-3-5-7-20/h3-7H,8-17H2,1-2H3.
What are the key properties of 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone?
1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone has a molecular weight of 381.52 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone is sourced from PubChem (CID 154741195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).