[(3S,5S)-3-(2-methoxyethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyridin-3-ylmethanone

C16H22N2O3 — CID 97394064

IUPAC[(3S,5S)-3-(2-methoxyethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyridin-3-ylmethanone
SMILESCOCC[C@@H]1CO[C@]2(CCN(C(=O)c3cccnc3)C2)C1
InChIInChI=1S/C16H22N2O3/c1-20-8-4-13-9-16(21-11-13)5-7-18(12-16)15(19)14-3-2-6-17-10-14/h2-3,6,10,13H,4-5,7-9,11-12H2,1H3/t13-,16+/m0/s1
InChIKeyOBBYWTUNIHFTFM-XJKSGUPXSA-N
MW290.36 g/mol
LogP1.74
Rot. Bonds4

About [(3S,5S)-3-(2-methoxyethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyridin-3-ylmethanone

[(3S,5S)-3-(2-methoxyethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyridin-3-ylmethanone (PubChem CID 97394064) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(3S,5S)-3-(2-methoxyethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(3S,5S)-3-(2-methoxyethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyridin-3-ylmethanone
PubChem CID97394064
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name[(3S,5S)-3-(2-methoxyethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyridin-3-ylmethanone
SMILESCOCC[C@@H]1CO[C@]2(CCN(C(=O)c3cccnc3)C2)C1
InChIInChI=1S/C16H22N2O3/c1-20-8-4-13-9-16(21-11-13)5-7-18(12-16)15(19)14-3-2-6-17-10-14/h2-3,6,10,13H,4-5,7-9,11-12H2,1H3/t13-,16+/m0/s1
InChIKeyOBBYWTUNIHFTFM-XJKSGUPXSA-N
XLogP1.74
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-3-(2-methoxyethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(3S,5S)-3-(2-methoxyethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyridin-3-ylmethanone (CID 97394064) is [(3S,5S)-3-(2-methoxyethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(3S,5S)-3-(2-methoxyethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(3S,5S)-3-(2-methoxyethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyridin-3-ylmethanone is COCC[C@@H]1CO[C@]2(CCN(C(=O)c3cccnc3)C2)C1.
What is the InChIKey of [(3S,5S)-3-(2-methoxyethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyridin-3-ylmethanone?
The InChIKey is OBBYWTUNIHFTFM-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-20-8-4-13-9-16(21-11-13)5-7-18(12-16)15(19)14-3-2-6-17-10-14/h2-3,6,10,13H,4-5,7-9,11-12H2,1H3/t13-,16+/m0/s1.
What are the key properties of [(3S,5S)-3-(2-methoxyethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyridin-3-ylmethanone?
[(3S,5S)-3-(2-methoxyethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyridin-3-ylmethanone has a molecular weight of 290.36 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-3-(2-methoxyethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 97394064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).