3-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5,6-dimethyl-1H-pyridin-2-one

C16H22N2O4 — CID 72867926

IUPAC3-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C(=O)N2CCC3(CC2)[C@H](O)C[C@@H]3O)c(=O)[nH]c1C
InChIInChI=1S/C16H22N2O4/c1-9-7-11(14(21)17-10(9)2)15(22)18-5-3-16(4-6-18)12(19)8-13(16)20/h7,12-13,19-20H,3-6,8H2,1-2H3,(H,17,21)/t12-,13+
InChIKeyLDVSMRNIIGXTAO-BETUJISGSA-N
MW306.36 g/mol
LogP0.34
Rot. Bonds1

About 3-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5,6-dimethyl-1H-pyridin-2-one

3-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5,6-dimethyl-1H-pyridin-2-one (PubChem CID 72867926) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
PubChem CID72867926
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name3-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C(=O)N2CCC3(CC2)[C@H](O)C[C@@H]3O)c(=O)[nH]c1C
InChIInChI=1S/C16H22N2O4/c1-9-7-11(14(21)17-10(9)2)15(22)18-5-3-16(4-6-18)12(19)8-13(16)20/h7,12-13,19-20H,3-6,8H2,1-2H3,(H,17,21)/t12-,13+
InChIKeyLDVSMRNIIGXTAO-BETUJISGSA-N
XLogP0.34
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 3-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5,6-dimethyl-1H-pyridin-2-one (CID 72867926) is 3-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5,6-dimethyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 3-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5,6-dimethyl-1H-pyridin-2-one is Cc1cc(C(=O)N2CCC3(CC2)[C@H](O)C[C@@H]3O)c(=O)[nH]c1C.
What is the InChIKey of 3-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5,6-dimethyl-1H-pyridin-2-one?
The InChIKey is LDVSMRNIIGXTAO-BETUJISGSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-9-7-11(14(21)17-10(9)2)15(22)18-5-3-16(4-6-18)12(19)8-13(16)20/h7,12-13,19-20H,3-6,8H2,1-2H3,(H,17,21)/t12-,13+.
What are the key properties of 3-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5,6-dimethyl-1H-pyridin-2-one?
3-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5,6-dimethyl-1H-pyridin-2-one has a molecular weight of 306.36 g/mol, XLogP of 0.34, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 72867926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).