2-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

C18H23N3O4 — CID 164697096

IUPAC2-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CN2CCC3(CC2)OCC[C@H](O)[C@@H]3O)nc2ccccn12
InChIInChI=1S/C18H23N3O4/c22-14-4-10-25-18(17(14)24)5-8-20(9-6-18)12-13-11-16(23)21-7-2-1-3-15(21)19-13/h1-3,7,11,14,17,22,24H,4-6,8-10,12H2/t14-,17-/m0/s1
InChIKeyXVVAWYQGZMPXGP-YOEHRIQHSA-N
MW345.40 g/mol
LogP0.17
Rot. Bonds2

About 2-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

2-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 164697096) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID164697096
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name2-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CN2CCC3(CC2)OCC[C@H](O)[C@@H]3O)nc2ccccn12
InChIInChI=1S/C18H23N3O4/c22-14-4-10-25-18(17(14)24)5-8-20(9-6-18)12-13-11-16(23)21-7-2-1-3-15(21)19-13/h1-3,7,11,14,17,22,24H,4-6,8-10,12H2/t14-,17-/m0/s1
InChIKeyXVVAWYQGZMPXGP-YOEHRIQHSA-N
XLogP0.17
TPSA87.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 164697096) is 2-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CN2CCC3(CC2)OCC[C@H](O)[C@@H]3O)nc2ccccn12.
What is the InChIKey of 2-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is XVVAWYQGZMPXGP-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H23N3O4/c22-14-4-10-25-18(17(14)24)5-8-20(9-6-18)12-13-11-16(23)21-7-2-1-3-15(21)19-13/h1-3,7,11,14,17,22,24H,4-6,8-10,12H2/t14-,17-/m0/s1.
What are the key properties of 2-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
2-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 345.40 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 164697096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).