formic acid;(6R,11S)-11-hydroxy-8-[4-(1,2,4-triazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-1-one

C16H25N5O5 — CID 166597986

IUPACformic acid;(6R,11S)-11-hydroxy-8-[4-(1,2,4-triazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-1-one
SMILESO=C(CCCn1cncn1)N1CC[C@H](O)[C@@]2(CCCNC2=O)C1.O=CO
InChIInChI=1S/C15H23N5O3.CH2O2/c21-12-4-8-19(9-15(12)5-2-6-17-14(15)23)13(22)3-1-7-20-11-16-10-18-20;2-1-3/h10-12,21H,1-9H2,(H,17,23);1H,(H,2,3)/t12-,15+;/m0./s1
InChIKeyALQSAMGZVQABRP-SBKWZQTDSA-N
MW367.41 g/mol
LogP-0.75
Rot. Bonds4

About formic acid;(6R,11S)-11-hydroxy-8-[4-(1,2,4-triazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-1-one

formic acid;(6R,11S)-11-hydroxy-8-[4-(1,2,4-triazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-1-one (PubChem CID 166597986) has the molecular formula C16H25N5O5 and a molecular weight of 367.41 g/mol. Its IUPAC name is formic acid;(6R,11S)-11-hydroxy-8-[4-(1,2,4-triazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Nameformic acid;(6R,11S)-11-hydroxy-8-[4-(1,2,4-triazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-1-one
PubChem CID166597986
Molecular FormulaC16H25N5O5
Molecular Weight367.41 g/mol
Exact Mass367.19
IUPAC Nameformic acid;(6R,11S)-11-hydroxy-8-[4-(1,2,4-triazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-1-one
SMILESO=C(CCCn1cncn1)N1CC[C@H](O)[C@@]2(CCCNC2=O)C1.O=CO
InChIInChI=1S/C15H23N5O3.CH2O2/c21-12-4-8-19(9-15(12)5-2-6-17-14(15)23)13(22)3-1-7-20-11-16-10-18-20;2-1-3/h10-12,21H,1-9H2,(H,17,23);1H,(H,2,3)/t12-,15+;/m0./s1
InChIKeyALQSAMGZVQABRP-SBKWZQTDSA-N
XLogP-0.75
TPSA137.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(6R,11S)-8-[4-(4-chlorophenyl)butanoyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-1-one
CID 164694799
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
(6R,11S)-8-[2-[cyclopentyl(methyl)amino]acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-1-one;formic acid
CID 154920989
(6R,11S)-11-hydroxy-8-[2-(4-methylpyrazol-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 164694482
1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 70734448
1-(3,3-diphenylpiperidin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 72854237
1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;formic acid
CID 166599470
(3R,4R)-4-hydroxy-3-(3-phenylpropyl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylic acid
CID 155912950
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-pyrimidin-2-yloxypiperidin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 131897012
(6R,11S)-11-hydroxy-8-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 164696122

Frequently Asked Questions

What is the IUPAC name of formic acid;(6R,11S)-11-hydroxy-8-[4-(1,2,4-triazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 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) is formic acid;(6R,11S)-11-hydroxy-8-[4-(1,2,4-triazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for formic acid;(6R,11S)-11-hydroxy-8-[4-(1,2,4-triazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for formic acid;(6R,11S)-11-hydroxy-8-[4-(1,2,4-triazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-1-one is O=C(CCCn1cncn1)N1CC[C@H](O)[C@@]2(CCCNC2=O)C1.O=CO.
What is the InChIKey of formic acid;(6R,11S)-11-hydroxy-8-[4-(1,2,4-triazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-1-one?
The InChIKey is ALQSAMGZVQABRP-SBKWZQTDSA-N. The full InChI is InChI=1S/C15H23N5O3.CH2O2/c21-12-4-8-19(9-15(12)5-2-6-17-14(15)23)13(22)3-1-7-20-11-16-10-18-20;2-1-3/h10-12,21H,1-9H2,(H,17,23);1H,(H,2,3)/t12-,15+;/m0./s1.
What are the key properties of formic acid;(6R,11S)-11-hydroxy-8-[4-(1,2,4-triazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-1-one?
formic acid;(6R,11S)-11-hydroxy-8-[4-(1,2,4-triazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-1-one has a molecular weight of 367.41 g/mol, XLogP of -0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(6R,11S)-11-hydroxy-8-[4-(1,2,4-triazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 166597986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).