[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4,6-dimethylpyrimidin-5-yl)methanone

C17H25N3O4 — CID 165421120

IUPAC[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
SMILESCc1ncnc(C)c1C(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](O)CO2
InChIInChI=1S/C17H25N3O4/c1-11-14(12(2)19-10-18-11)15(22)20-6-4-17(5-7-20)9-16(3,23)13(21)8-24-17/h10,13,21,23H,4-9H2,1-3H3/t13-,16-/m0/s1
InChIKeyWHZIXHYYOWENLH-BBRMVZONSA-N
MW335.40 g/mol
LogP0.60
Rot. Bonds1

About [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4,6-dimethylpyrimidin-5-yl)methanone

[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (PubChem CID 165421120) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4,6-dimethylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
PubChem CID165421120
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
SMILESCc1ncnc(C)c1C(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](O)CO2
InChIInChI=1S/C17H25N3O4/c1-11-14(12(2)19-10-18-11)15(22)20-6-4-17(5-7-20)9-16(3,23)13(21)8-24-17/h10,13,21,23H,4-9H2,1-3H3/t13-,16-/m0/s1
InChIKeyWHZIXHYYOWENLH-BBRMVZONSA-N
XLogP0.60
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4,6-dimethylpyrimidin-5-yl)methanone with MolForge

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Related Compounds

[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-5-methylphenyl)methanone
CID 163311412
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 163315098
4-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile
CID 135105902
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone
CID 163305437
1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 163306567
(3S,4S)-4-methyl-9-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 135108995
1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(2-fluorophenyl)ethanone
CID 163305287
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone
CID 135095040
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 135090406
7-chloro-3-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1H-quinolin-4-one
CID 163312786
N-[(3R,4S)-3-hydroxy-4-methyl-9-(5-methyl-2H-triazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide
CID 137338248
(3S,4S)-4-methyl-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 163310131

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
The IUPAC name of [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (CID 165421120) is [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4,6-dimethylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
The canonical SMILES for [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is Cc1ncnc(C)c1C(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](O)CO2.
What is the InChIKey of [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
The InChIKey is WHZIXHYYOWENLH-BBRMVZONSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-11-14(12(2)19-10-18-11)15(22)20-6-4-17(5-7-20)9-16(3,23)13(21)8-24-17/h10,13,21,23H,4-9H2,1-3H3/t13-,16-/m0/s1.
What are the key properties of [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4,6-dimethylpyrimidin-5-yl)methanone has a molecular weight of 335.40 g/mol, XLogP of 0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 165421120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).