2-[[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one

C16H24N2O3 — CID 72918722

IUPAC2-[[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
SMILESCc1c[nH]c(CN2CCC3(CC2)[C@H](O)C[C@@H]3O)c(C)c1=O
InChIInChI=1S/C16H24N2O3/c1-10-8-17-12(11(2)15(10)21)9-18-5-3-16(4-6-18)13(19)7-14(16)20/h8,13-14,19-20H,3-7,9H2,1-2H3,(H,17,21)/t13-,14+
InChIKeyXDXQNHRBMAFCHA-OKILXGFUSA-N
MW292.38 g/mol
LogP0.70
Rot. Bonds2

About 2-[[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one

2-[[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one (PubChem CID 72918722) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one.

Molecular Properties

Compound Name2-[[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
PubChem CID72918722
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-[[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
SMILESCc1c[nH]c(CN2CCC3(CC2)[C@H](O)C[C@@H]3O)c(C)c1=O
InChIInChI=1S/C16H24N2O3/c1-10-8-17-12(11(2)15(10)21)9-18-5-3-16(4-6-18)13(19)7-14(16)20/h8,13-14,19-20H,3-7,9H2,1-2H3,(H,17,21)/t13-,14+
InChIKeyXDXQNHRBMAFCHA-OKILXGFUSA-N
XLogP0.70
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one?
The IUPAC name of 2-[[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one (CID 72918722) is 2-[[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one.
What is the SMILES notation for 2-[[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one?
The canonical SMILES for 2-[[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one is Cc1c[nH]c(CN2CCC3(CC2)[C@H](O)C[C@@H]3O)c(C)c1=O.
What is the InChIKey of 2-[[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one?
The InChIKey is XDXQNHRBMAFCHA-OKILXGFUSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-10-8-17-12(11(2)15(10)21)9-18-5-3-16(4-6-18)13(19)7-14(16)20/h8,13-14,19-20H,3-7,9H2,1-2H3,(H,17,21)/t13-,14+.
What are the key properties of 2-[[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one?
2-[[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one has a molecular weight of 292.38 g/mol, XLogP of 0.70, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one is sourced from PubChem (CID 72918722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).