(5S)-5-methoxy-9-[(1-propan-2-ylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane

C17H29N3O2 — CID 124998126

IUPAC(5S)-5-methoxy-9-[(1-propan-2-ylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane
SMILESCO[C@H]1CCCOC12CCN(Cc1nccn1C(C)C)CC2
InChIInChI=1S/C17H29N3O2/c1-14(2)20-11-8-18-16(20)13-19-9-6-17(7-10-19)15(21-3)5-4-12-22-17/h8,11,14-15H,4-7,9-10,12-13H2,1-3H3/t15-/m0/s1
InChIKeyRFKAEJSYIYIHPX-HNNXBMFYSA-N
MW307.44 g/mol
LogP2.62
Rot. Bonds4

About (5S)-5-methoxy-9-[(1-propan-2-ylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane

(5S)-5-methoxy-9-[(1-propan-2-ylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane (PubChem CID 124998126) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is (5S)-5-methoxy-9-[(1-propan-2-ylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name(5S)-5-methoxy-9-[(1-propan-2-ylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane
PubChem CID124998126
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name(5S)-5-methoxy-9-[(1-propan-2-ylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane
SMILESCO[C@H]1CCCOC12CCN(Cc1nccn1C(C)C)CC2
InChIInChI=1S/C17H29N3O2/c1-14(2)20-11-8-18-16(20)13-19-9-6-17(7-10-19)15(21-3)5-4-12-22-17/h8,11,14-15H,4-7,9-10,12-13H2,1-3H3/t15-/m0/s1
InChIKeyRFKAEJSYIYIHPX-HNNXBMFYSA-N
XLogP2.62
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methoxy-9-[(1-propan-2-ylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of (5S)-5-methoxy-9-[(1-propan-2-ylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane (CID 124998126) is (5S)-5-methoxy-9-[(1-propan-2-ylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for (5S)-5-methoxy-9-[(1-propan-2-ylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for (5S)-5-methoxy-9-[(1-propan-2-ylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane is CO[C@H]1CCCOC12CCN(Cc1nccn1C(C)C)CC2.
What is the InChIKey of (5S)-5-methoxy-9-[(1-propan-2-ylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane?
The InChIKey is RFKAEJSYIYIHPX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-14(2)20-11-8-18-16(20)13-19-9-6-17(7-10-19)15(21-3)5-4-12-22-17/h8,11,14-15H,4-7,9-10,12-13H2,1-3H3/t15-/m0/s1.
What are the key properties of (5S)-5-methoxy-9-[(1-propan-2-ylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane?
(5S)-5-methoxy-9-[(1-propan-2-ylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane has a molecular weight of 307.44 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methoxy-9-[(1-propan-2-ylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 124998126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).