5-[(1S,3R)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-1H-pyrimidin-6-one

C16H23N3O5 — CID 133128755

IUPAC5-[(1S,3R)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1ncc(C(=O)N2CCC3(CC2)[C@@H](O)C[C@H]3OCCO)c(=O)[nH]1
InChIInChI=1S/C16H23N3O5/c1-10-17-9-11(14(22)18-10)15(23)19-4-2-16(3-5-19)12(21)8-13(16)24-7-6-20/h9,12-13,20-21H,2-8H2,1H3,(H,17,18,22)/t12-,13+/m0/s1
InChIKeyXDWMTGDPUDGSRD-QWHCGFSZSA-N
MW337.38 g/mol
LogP-0.56
Rot. Bonds4

About 5-[(1S,3R)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-1H-pyrimidin-6-one

5-[(1S,3R)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 133128755) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is 5-[(1S,3R)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(1S,3R)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID133128755
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name5-[(1S,3R)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1ncc(C(=O)N2CCC3(CC2)[C@@H](O)C[C@H]3OCCO)c(=O)[nH]1
InChIInChI=1S/C16H23N3O5/c1-10-17-9-11(14(22)18-10)15(23)19-4-2-16(3-5-19)12(21)8-13(16)24-7-6-20/h9,12-13,20-21H,2-8H2,1H3,(H,17,18,22)/t12-,13+/m0/s1
InChIKeyXDWMTGDPUDGSRD-QWHCGFSZSA-N
XLogP-0.56
TPSA115.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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
5-{[(1R*,3S*)-1,3-dihydroxy-7-azaspiro[3.5]non-7-yl]carbonyl}-2-isopropyl-4(3H)-pyrimidinone
CID 72838695
5-{[(1R*,3S*)-1-hydroxy-3-methoxy-7-azaspiro[3.5]non-7-yl]carbonyl}-4(3H)-pyrimidinone
CID 72848617
2-cyclopropyl-5-{[(1S*,3R*)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]non-7-yl]carbonyl}-4(3H)-pyrimidinone
CID 72904130
2-cyclopropyl-5-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-1H-pyrimidin-6-one
CID 133119087
5-[(1S,3R)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]-1H-pyrimidin-6-one
CID 133128368
5-{[rel-(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undec-9-yl]carbonyl}-2-methyl-4(3H)-pyrimidinone formate
CID 165418245

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,3R)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[(1S,3R)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-1H-pyrimidin-6-one (CID 133128755) is 5-[(1S,3R)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(1S,3R)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(1S,3R)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-1H-pyrimidin-6-one is Cc1ncc(C(=O)N2CCC3(CC2)[C@@H](O)C[C@H]3OCCO)c(=O)[nH]1.
What is the InChIKey of 5-[(1S,3R)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is XDWMTGDPUDGSRD-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-10-17-9-11(14(22)18-10)15(23)19-4-2-16(3-5-19)12(21)8-13(16)24-7-6-20/h9,12-13,20-21H,2-8H2,1H3,(H,17,18,22)/t12-,13+/m0/s1.
What are the key properties of 5-[(1S,3R)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-1H-pyrimidin-6-one?
5-[(1S,3R)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 337.38 g/mol, XLogP of -0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,3R)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 133128755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).