5-[2-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one

C17H25N3O4 — CID 72872592

IUPAC5-[2-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one
SMILESCO[C@@]1(C)C[C@@H](O)C12CCN(C(=O)Cc1cnc(C)[nH]c1=O)CC2
InChIInChI=1S/C17H25N3O4/c1-11-18-10-12(15(23)19-11)8-14(22)20-6-4-17(5-7-20)13(21)9-16(17,2)24-3/h10,13,21H,4-9H2,1-3H3,(H,18,19,23)/t13-,16+/m1/s1
InChIKeyCYVYAQHTDVGSNE-CJNGLKHVSA-N
MW335.40 g/mol
LogP0.40
Rot. Bonds3

About 5-[2-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one

5-[2-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 72872592) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 5-[2-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[2-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID72872592
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name5-[2-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one
SMILESCO[C@@]1(C)C[C@@H](O)C12CCN(C(=O)Cc1cnc(C)[nH]c1=O)CC2
InChIInChI=1S/C17H25N3O4/c1-11-18-10-12(15(23)19-11)8-14(22)20-6-4-17(5-7-20)13(21)9-16(17,2)24-3/h10,13,21H,4-9H2,1-3H3,(H,18,19,23)/t13-,16+/m1/s1
InChIKeyCYVYAQHTDVGSNE-CJNGLKHVSA-N
XLogP0.40
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[2-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one (CID 72872592) is 5-[2-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[2-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[2-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one is CO[C@@]1(C)C[C@@H](O)C12CCN(C(=O)Cc1cnc(C)[nH]c1=O)CC2.
What is the InChIKey of 5-[2-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is CYVYAQHTDVGSNE-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-11-18-10-12(15(23)19-11)8-14(22)20-6-4-17(5-7-20)13(21)9-16(17,2)24-3/h10,13,21H,4-9H2,1-3H3,(H,18,19,23)/t13-,16+/m1/s1.
What are the key properties of 5-[2-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one?
5-[2-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 335.40 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 72872592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).