[3-(4,6-dimethylpyrimidin-2-yl)phenyl]-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

C22H27N3O3 — CID 125175152

IUPAC[3-(4,6-dimethylpyrimidin-2-yl)phenyl]-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESCc1cc(C)nc(-c2cccc(C(=O)N3CCC4(CC3)OCCC[C@H]4O)c2)n1
InChIInChI=1S/C22H27N3O3/c1-15-13-16(2)24-20(23-15)17-5-3-6-18(14-17)21(27)25-10-8-22(9-11-25)19(26)7-4-12-28-22/h3,5-6,13-14,19,26H,4,7-12H2,1-2H3/t19-/m1/s1
InChIKeyGXLUIHCMEDAPQY-LJQANCHMSA-N
MW381.48 g/mol
LogP2.91
Rot. Bonds2

About [3-(4,6-dimethylpyrimidin-2-yl)phenyl]-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

[3-(4,6-dimethylpyrimidin-2-yl)phenyl]-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (PubChem CID 125175152) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is [3-(4,6-dimethylpyrimidin-2-yl)phenyl]-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.

Molecular Properties

Compound Name[3-(4,6-dimethylpyrimidin-2-yl)phenyl]-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
PubChem CID125175152
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name[3-(4,6-dimethylpyrimidin-2-yl)phenyl]-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESCc1cc(C)nc(-c2cccc(C(=O)N3CCC4(CC3)OCCC[C@H]4O)c2)n1
InChIInChI=1S/C22H27N3O3/c1-15-13-16(2)24-20(23-15)17-5-3-6-18(14-17)21(27)25-10-8-22(9-11-25)19(26)7-4-12-28-22/h3,5-6,13-14,19,26H,4,7-12H2,1-2H3/t19-/m1/s1
InChIKeyGXLUIHCMEDAPQY-LJQANCHMSA-N
XLogP2.91
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2,6-dimethyl-4-pyridinyl)-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 99930019
[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 125021815
[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 97189447
[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxyphenyl)methanone
CID 124965720
(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 110159754
[3-(2-aminoethoxy)phenyl]-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 110156835
[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylsulfonylphenyl)methanone
CID 97120046
(5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone
CID 74244805
[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methoxypyrimidin-5-yl)methanone
CID 126433395
2,3-dihydro-1H-inden-2-yl-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 126430965
[4-(3-fluoro-2-pyridinyl)phenyl]-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 126425713
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-(2-methylphenyl)phenyl]methanone
CID 164694919

Frequently Asked Questions

What is the IUPAC name of [3-(4,6-dimethylpyrimidin-2-yl)phenyl]-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The IUPAC name of [3-(4,6-dimethylpyrimidin-2-yl)phenyl]-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (CID 125175152) is [3-(4,6-dimethylpyrimidin-2-yl)phenyl]-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.
What is the SMILES notation for [3-(4,6-dimethylpyrimidin-2-yl)phenyl]-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The canonical SMILES for [3-(4,6-dimethylpyrimidin-2-yl)phenyl]-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is Cc1cc(C)nc(-c2cccc(C(=O)N3CCC4(CC3)OCCC[C@H]4O)c2)n1.
What is the InChIKey of [3-(4,6-dimethylpyrimidin-2-yl)phenyl]-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The InChIKey is GXLUIHCMEDAPQY-LJQANCHMSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-15-13-16(2)24-20(23-15)17-5-3-6-18(14-17)21(27)25-10-8-22(9-11-25)19(26)7-4-12-28-22/h3,5-6,13-14,19,26H,4,7-12H2,1-2H3/t19-/m1/s1.
What are the key properties of [3-(4,6-dimethylpyrimidin-2-yl)phenyl]-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
[3-(4,6-dimethylpyrimidin-2-yl)phenyl]-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone has a molecular weight of 381.48 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4,6-dimethylpyrimidin-2-yl)phenyl]-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is sourced from PubChem (CID 125175152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).