2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4,6-dimethylpyridine-3-carbonitrile

C18H25N3O3 — CID 164695336

IUPAC2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)n1
InChIInChI=1S/C18H25N3O3/c1-12-10-13(2)20-15(14(12)11-19)21-7-4-18(5-8-21)16(22)17(3,23)6-9-24-18/h10,16,22-23H,4-9H2,1-3H3/t16-,17+/m0/s1
InChIKeyRRDUPDDSHBNWOV-DLBZAZTESA-N
MW331.42 g/mol
LogP1.44
Rot. Bonds1

About 2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4,6-dimethylpyridine-3-carbonitrile

2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 164695336) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID164695336
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)n1
InChIInChI=1S/C18H25N3O3/c1-12-10-13(2)20-15(14(12)11-19)21-7-4-18(5-8-21)16(22)17(3,23)6-9-24-18/h10,16,22-23H,4-9H2,1-3H3/t16-,17+/m0/s1
InChIKeyRRDUPDDSHBNWOV-DLBZAZTESA-N
XLogP1.44
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4,6-dimethyl-2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyridine-3-carbonitrile
CID 56916954
2-(azetidin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 130547075
2-(3-hydroxypiperidin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 60658799
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 81107513
4,6-dimethyl-2-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)pyridine-3-carbonitrile
CID 138379468
1-(3-cyano-4,6-dimethyl-2-pyridinyl)-N-(oxan-4-yl)piperidine-4-carboxamide
CID 171992627
2-(2,6-dimethylmorpholin-4-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 60658562
2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 164691394
(4R,5S)-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 135111880
4,6-dimethyl-2-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
CID 166601275
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
CID 30633436
6-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrazine-2-carboxylic acid
CID 137345511

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4,6-dimethylpyridine-3-carbonitrile (CID 164695336) is 2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)n1.
What is the InChIKey of 2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is RRDUPDDSHBNWOV-DLBZAZTESA-N. The full InChI is InChI=1S/C18H25N3O3/c1-12-10-13(2)20-15(14(12)11-19)21-7-4-18(5-8-21)16(22)17(3,23)6-9-24-18/h10,16,22-23H,4-9H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of 2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4,6-dimethylpyridine-3-carbonitrile?
2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 331.42 g/mol, XLogP of 1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 164695336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).