(1R,3S)-3-methoxy-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol

C16H27N3O2 — CID 72905116

IUPAC(1R,3S)-3-methoxy-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol
SMILESCO[C@H]1C[C@@H](O)C12CCN(Cc1nc(C)c(C)n1C)CC2
InChIInChI=1S/C16H27N3O2/c1-11-12(2)18(3)15(17-11)10-19-7-5-16(6-8-19)13(20)9-14(16)21-4/h13-14,20H,5-10H2,1-4H3/t13-,14+/m1/s1
InChIKeyJTSHWVNWSLWKML-KGLIPLIRSA-N
MW293.41 g/mol
LogP1.40
Rot. Bonds3

About (1R,3S)-3-methoxy-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol

(1R,3S)-3-methoxy-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol (PubChem CID 72905116) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is (1R,3S)-3-methoxy-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol.

Molecular Properties

Compound Name(1R,3S)-3-methoxy-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol
PubChem CID72905116
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name(1R,3S)-3-methoxy-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol
SMILESCO[C@H]1C[C@@H](O)C12CCN(Cc1nc(C)c(C)n1C)CC2
InChIInChI=1S/C16H27N3O2/c1-11-12(2)18(3)15(17-11)10-19-7-5-16(6-8-19)13(20)9-14(16)21-4/h13-14,20H,5-10H2,1-4H3/t13-,14+/m1/s1
InChIKeyJTSHWVNWSLWKML-KGLIPLIRSA-N
XLogP1.40
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-3-methoxy-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol?
The IUPAC name of (1R,3S)-3-methoxy-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol (CID 72905116) is (1R,3S)-3-methoxy-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol.
What is the SMILES notation for (1R,3S)-3-methoxy-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol?
The canonical SMILES for (1R,3S)-3-methoxy-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol is CO[C@H]1C[C@@H](O)C12CCN(Cc1nc(C)c(C)n1C)CC2.
What is the InChIKey of (1R,3S)-3-methoxy-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol?
The InChIKey is JTSHWVNWSLWKML-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-11-12(2)18(3)15(17-11)10-19-7-5-16(6-8-19)13(20)9-14(16)21-4/h13-14,20H,5-10H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of (1R,3S)-3-methoxy-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol?
(1R,3S)-3-methoxy-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol has a molecular weight of 293.41 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-3-methoxy-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol is sourced from PubChem (CID 72905116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).