5-[[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C18H27N5O3 — CID 154568127

IUPAC5-[[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)[C@H]1C[C@@H](O)CC2(CCN(Cc3cc(=O)n4[nH]cnc4n3)CC2)O1
InChIInChI=1S/C18H27N5O3/c1-12(2)15-8-14(24)9-18(26-15)3-5-22(6-4-18)10-13-7-16(25)23-17(21-13)19-11-20-23/h7,11-12,14-15,24H,3-6,8-10H2,1-2H3,(H,19,20,21)/t14-,15-/m1/s1
InChIKeyJNPHRTANAWWDDR-HUUCEWRRSA-N
MW361.45 g/mol
LogP0.95
Rot. Bonds3

About 5-[[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 154568127) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is 5-[[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID154568127
Molecular FormulaC18H27N5O3
Molecular Weight361.45 g/mol
Exact Mass361.21
IUPAC Name5-[[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)[C@H]1C[C@@H](O)CC2(CCN(Cc3cc(=O)n4[nH]cnc4n3)CC2)O1
InChIInChI=1S/C18H27N5O3/c1-12(2)15-8-14(24)9-18(26-15)3-5-22(6-4-18)10-13-7-16(25)23-17(21-13)19-11-20-23/h7,11-12,14-15,24H,3-6,8-10H2,1-2H3,(H,19,20,21)/t14-,15-/m1/s1
InChIKeyJNPHRTANAWWDDR-HUUCEWRRSA-N
XLogP0.95
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 154568127) is 5-[[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC(C)[C@H]1C[C@@H](O)CC2(CCN(Cc3cc(=O)n4[nH]cnc4n3)CC2)O1.
What is the InChIKey of 5-[[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JNPHRTANAWWDDR-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H27N5O3/c1-12(2)15-8-14(24)9-18(26-15)3-5-22(6-4-18)10-13-7-16(25)23-17(21-13)19-11-20-23/h7,11-12,14-15,24H,3-6,8-10H2,1-2H3,(H,19,20,21)/t14-,15-/m1/s1.
What are the key properties of 5-[[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 361.45 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 154568127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).