(3S)-3-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane

C16H27N3O2 — CID 97394779

IUPAC(3S)-3-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
SMILESCOCC[C@@H]1COC2(CCN(Cc3nccn3C)CC2)C1
InChIInChI=1S/C16H27N3O2/c1-18-9-6-17-15(18)12-19-7-4-16(5-8-19)11-14(13-21-16)3-10-20-2/h6,9,14H,3-5,7-8,10-13H2,1-2H3/t14-/m0/s1
InChIKeyYSUQNJFHMBRSAM-AWEZNQCLSA-N
MW293.41 g/mol
LogP1.83
Rot. Bonds5

About (3S)-3-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane

(3S)-3-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane (PubChem CID 97394779) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is (3S)-3-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-3-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
PubChem CID97394779
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name(3S)-3-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
SMILESCOCC[C@@H]1COC2(CCN(Cc3nccn3C)CC2)C1
InChIInChI=1S/C16H27N3O2/c1-18-9-6-17-15(18)12-19-7-4-16(5-8-19)11-14(13-21-16)3-10-20-2/h6,9,14H,3-5,7-8,10-13H2,1-2H3/t14-/m0/s1
InChIKeyYSUQNJFHMBRSAM-AWEZNQCLSA-N
XLogP1.83
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of (3S)-3-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane (CID 97394779) is (3S)-3-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for (3S)-3-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for (3S)-3-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane is COCC[C@@H]1COC2(CCN(Cc3nccn3C)CC2)C1.
What is the InChIKey of (3S)-3-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is YSUQNJFHMBRSAM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-18-9-6-17-15(18)12-19-7-4-16(5-8-19)11-14(13-21-16)3-10-20-2/h6,9,14H,3-5,7-8,10-13H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-3-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane?
(3S)-3-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 293.41 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 97394779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).