1-[(6S,11S)-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;hydrochloride

C15H26ClN5O2 — CID 171317206

IUPAC1-[(6S,11S)-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;hydrochloride
SMILESCl.O=C(CCCn1cncn1)N1CCC[C@]2(CNCC[C@@H]2O)C1
InChIInChI=1S/C15H25N5O2.ClH/c21-13-4-6-16-9-15(13)5-2-7-19(10-15)14(22)3-1-8-20-12-17-11-18-20;/h11-13,16,21H,1-10H2;1H/t13-,15-;/m0./s1
InChIKeyJUGIYIOKQUSZBZ-SLHAJLBXSA-N
MW343.86 g/mol
LogP0.44
Rot. Bonds4

About 1-[(6S,11S)-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;hydrochloride

1-[(6S,11S)-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;hydrochloride (PubChem CID 171317206) has the molecular formula C15H26ClN5O2 and a molecular weight of 343.86 g/mol. Its IUPAC name is 1-[(6S,11S)-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(6S,11S)-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;hydrochloride
PubChem CID171317206
Molecular FormulaC15H26ClN5O2
Molecular Weight343.86 g/mol
Exact Mass343.18
IUPAC Name1-[(6S,11S)-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;hydrochloride
SMILESCl.O=C(CCCn1cncn1)N1CCC[C@]2(CNCC[C@@H]2O)C1
InChIInChI=1S/C15H25N5O2.ClH/c21-13-4-6-16-9-15(13)5-2-7-19(10-15)14(22)3-1-8-20-12-17-11-18-20;/h11-13,16,21H,1-10H2;1H/t13-,15-;/m0./s1
InChIKeyJUGIYIOKQUSZBZ-SLHAJLBXSA-N
XLogP0.44
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(6S,11S)-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;hydrochloride with MolForge

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Related Compounds

1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 70734448
formic acid;(6R,11S)-11-hydroxy-8-[4-(1,2,4-triazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 166597986
1-(3,3-diphenylpiperidin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 72854237
1-[(6S,11S)-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone;hydrochloride
CID 171317269
7-(cyclopropylmethyl)-2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72866575
(5S)-7-(cyclopropylmethyl)-2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97122045
1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899775
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6S,11S)-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]ethanone
CID 164688914
2-(cyclopropylmethyl)-4-hydroxy-9-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 171910934
1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 78081907
(3R,4R)-4-hydroxy-3-(3-phenylpropyl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylic acid
CID 155912950
1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 125178537

Frequently Asked Questions

What is the IUPAC name of 1-[(6S,11S)-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;hydrochloride?
The IUPAC name of 1-[(6S,11S)-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;hydrochloride (CID 171317206) is 1-[(6S,11S)-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[(6S,11S)-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;hydrochloride?
The canonical SMILES for 1-[(6S,11S)-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;hydrochloride is Cl.O=C(CCCn1cncn1)N1CCC[C@]2(CNCC[C@@H]2O)C1.
What is the InChIKey of 1-[(6S,11S)-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;hydrochloride?
The InChIKey is JUGIYIOKQUSZBZ-SLHAJLBXSA-N. The full InChI is InChI=1S/C15H25N5O2.ClH/c21-13-4-6-16-9-15(13)5-2-7-19(10-15)14(22)3-1-8-20-12-17-11-18-20;/h11-13,16,21H,1-10H2;1H/t13-,15-;/m0./s1.
What are the key properties of 1-[(6S,11S)-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;hydrochloride?
1-[(6S,11S)-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;hydrochloride has a molecular weight of 343.86 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S,11S)-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 171317206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).