[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone

C21H26N4O4 — CID 164694318

IUPAC[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
SMILESCc1nc(-c2cccnc2)ncc1C(=O)N1CCC2(CC1)OCC[C@@](C)(O)[C@@H]2O
InChIInChI=1S/C21H26N4O4/c1-14-16(13-23-17(24-14)15-4-3-8-22-12-15)18(26)25-9-5-21(6-10-25)19(27)20(2,28)7-11-29-21/h3-4,8,12-13,19,27-28H,5-7,9-11H2,1-2H3/t19-,20+/m0/s1
InChIKeyLUALPGSYEUUDGO-VQTJNVASSA-N
MW398.46 g/mol
LogP1.35
Rot. Bonds2

About [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone

[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone (PubChem CID 164694318) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
PubChem CID164694318
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
SMILESCc1nc(-c2cccnc2)ncc1C(=O)N1CCC2(CC1)OCC[C@@](C)(O)[C@@H]2O
InChIInChI=1S/C21H26N4O4/c1-14-16(13-23-17(24-14)15-4-3-8-22-12-15)18(26)25-9-5-21(6-10-25)19(27)20(2,28)7-11-29-21/h3-4,8,12-13,19,27-28H,5-7,9-11H2,1-2H3/t19-,20+/m0/s1
InChIKeyLUALPGSYEUUDGO-VQTJNVASSA-N
XLogP1.35
TPSA108.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone?
The IUPAC name of [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone (CID 164694318) is [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone?
The canonical SMILES for [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone is Cc1nc(-c2cccnc2)ncc1C(=O)N1CCC2(CC1)OCC[C@@](C)(O)[C@@H]2O.
What is the InChIKey of [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone?
The InChIKey is LUALPGSYEUUDGO-VQTJNVASSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-14-16(13-23-17(24-14)15-4-3-8-22-12-15)18(26)25-9-5-21(6-10-25)19(27)20(2,28)7-11-29-21/h3-4,8,12-13,19,27-28H,5-7,9-11H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone?
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone has a molecular weight of 398.46 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone is sourced from PubChem (CID 164694318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).