(1S,3R)-7-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol

C18H27N3O2 — CID 133125277

IUPAC(1S,3R)-7-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol
SMILESCO[C@@H]1C[C@H](O)C12CCN(c1nc(C)cc(C3CCC3)n1)CC2
InChIInChI=1S/C18H27N3O2/c1-12-10-14(13-4-3-5-13)20-17(19-12)21-8-6-18(7-9-21)15(22)11-16(18)23-2/h10,13,15-16,22H,3-9,11H2,1-2H3/t15-,16+/m0/s1
InChIKeyIKUZFOAGEOAXIF-JKSUJKDBSA-N
MW317.43 g/mol
LogP2.42
Rot. Bonds3

About (1S,3R)-7-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol

(1S,3R)-7-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol (PubChem CID 133125277) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is (1S,3R)-7-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol.

Molecular Properties

Compound Name(1S,3R)-7-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol
PubChem CID133125277
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name(1S,3R)-7-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol
SMILESCO[C@@H]1C[C@H](O)C12CCN(c1nc(C)cc(C3CCC3)n1)CC2
InChIInChI=1S/C18H27N3O2/c1-12-10-14(13-4-3-5-13)20-17(19-12)21-8-6-18(7-9-21)15(22)11-16(18)23-2/h10,13,15-16,22H,3-9,11H2,1-2H3/t15-,16+/m0/s1
InChIKeyIKUZFOAGEOAXIF-JKSUJKDBSA-N
XLogP2.42
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-7-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol?
The IUPAC name of (1S,3R)-7-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol (CID 133125277) is (1S,3R)-7-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol.
What is the SMILES notation for (1S,3R)-7-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol?
The canonical SMILES for (1S,3R)-7-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol is CO[C@@H]1C[C@H](O)C12CCN(c1nc(C)cc(C3CCC3)n1)CC2.
What is the InChIKey of (1S,3R)-7-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol?
The InChIKey is IKUZFOAGEOAXIF-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-12-10-14(13-4-3-5-13)20-17(19-12)21-8-6-18(7-9-21)15(22)11-16(18)23-2/h10,13,15-16,22H,3-9,11H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (1S,3R)-7-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol?
(1S,3R)-7-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol has a molecular weight of 317.43 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-7-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol is sourced from PubChem (CID 133125277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).