5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one

C16H23N3O5 — CID 165418245

IUPAC5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1ncc(C(=O)N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)c(=O)[nH]1
InChIInChI=1S/C16H23N3O5/c1-10-17-9-11(12(20)18-10)13(21)19-6-3-16(4-7-19)14(22)15(2,23)5-8-24-16/h9,14,22-23H,3-8H2,1-2H3,(H,17,18,20)/t14-,15+/m0/s1
InChIKeyNQSINGMRRDZCNY-LSDHHAIUSA-N
MW337.38 g/mol
LogP-0.41
Rot. Bonds1

About 5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one

5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 165418245) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is 5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID165418245
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1ncc(C(=O)N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)c(=O)[nH]1
InChIInChI=1S/C16H23N3O5/c1-10-17-9-11(12(20)18-10)13(21)19-6-3-16(4-7-19)14(22)15(2,23)5-8-24-16/h9,14,22-23H,3-8H2,1-2H3,(H,17,18,20)/t14-,15+/m0/s1
InChIKeyNQSINGMRRDZCNY-LSDHHAIUSA-N
XLogP-0.41
TPSA115.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one with MolForge

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Launch Full Analysis

Related Compounds

5-{[(1R*,3S*)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]non-7-yl]carbonyl}-2-methyl-4(3H)-pyrimidinone
CID 72928539
2-cyclopropyl-5-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]-4(3H)-pyrimidinone
CID 72937791
2-cyclopropyl-5-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1H-pyrimidin-6-one
CID 97155127
2-cyclopropyl-5-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1H-pyrimidin-6-one
CID 97155128
5-[(1S,3R)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 133128755
N-[rel-(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-yl]-6-oxo-1,6-dihydro-5-pyrimidinecarboxamide hydrochloride
CID 135109655
5-{[rel-(2R,4R)-4-hydroxy-2-isopropyl-1-oxa-9-azaspiro[5.5]undec-9-yl]carbonyl}-2-methyl-4(3H)-pyrimidinone
CID 154564767
N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
CID 154915451
5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one;formic acid
CID 166598766
5-{[rel-(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undec-9-yl]carbonyl}-1-methyl-2,4(1H,3H)-pyrimidinedione
CID 166622397

Frequently Asked Questions

What is the IUPAC name of 5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one (CID 165418245) is 5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one is Cc1ncc(C(=O)N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)c(=O)[nH]1.
What is the InChIKey of 5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is NQSINGMRRDZCNY-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-10-17-9-11(12(20)18-10)13(21)19-6-3-16(4-7-19)14(22)15(2,23)5-8-24-16/h9,14,22-23H,3-8H2,1-2H3,(H,17,18,20)/t14-,15+/m0/s1.
What are the key properties of 5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one?
5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 337.38 g/mol, XLogP of -0.41, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 165418245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).