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

C16H23N3O4 — CID 72838695

IUPAC5-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1ncc(C(=O)N2CCC3(CC2)[C@H](O)C[C@@H]3O)c(=O)[nH]1
InChIInChI=1S/C16H23N3O4/c1-9(2)13-17-8-10(14(22)18-13)15(23)19-5-3-16(4-6-19)11(20)7-12(16)21/h8-9,11-12,20-21H,3-7H2,1-2H3,(H,17,18,22)/t11-,12+
InChIKeyUYKFPDVIOWYJDG-TXEJJXNPSA-N
MW321.38 g/mol
LogP0.24
Rot. Bonds2

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

5-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 72838695) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 5-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID72838695
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name5-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1ncc(C(=O)N2CCC3(CC2)[C@H](O)C[C@@H]3O)c(=O)[nH]1
InChIInChI=1S/C16H23N3O4/c1-9(2)13-17-8-10(14(22)18-13)15(23)19-5-3-16(4-6-19)11(20)7-12(16)21/h8-9,11-12,20-21H,3-7H2,1-2H3,(H,17,18,22)/t11-,12+
InChIKeyUYKFPDVIOWYJDG-TXEJJXNPSA-N
XLogP0.24
TPSA106.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 5-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one (CID 72838695) is 5-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1ncc(C(=O)N2CCC3(CC2)[C@H](O)C[C@@H]3O)c(=O)[nH]1.
What is the InChIKey of 5-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is UYKFPDVIOWYJDG-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-9(2)13-17-8-10(14(22)18-13)15(23)19-5-3-16(4-6-19)11(20)7-12(16)21/h8-9,11-12,20-21H,3-7H2,1-2H3,(H,17,18,22)/t11-,12+.
What are the key properties of 5-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one?
5-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 321.38 g/mol, XLogP of 0.24, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 72838695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).