2-(cyclohexen-1-yl)-1-[(3S)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone

C21H28N2O3 — CID 97418968

IUPAC2-(cyclohexen-1-yl)-1-[(3S)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
SMILESO=C(CC1=CCCCC1)N1CCC2(CC1)C[C@H](Oc1cccnc1)CO2
InChIInChI=1S/C21H28N2O3/c24-20(13-17-5-2-1-3-6-17)23-11-8-21(9-12-23)14-19(16-25-21)26-18-7-4-10-22-15-18/h4-5,7,10,15,19H,1-3,6,8-9,11-14,16H2/t19-/m0/s1
InChIKeyQEMNEWOBNRIDBL-IBGZPJMESA-N
MW356.47 g/mol
LogP3.50
Rot. Bonds4

About 2-(cyclohexen-1-yl)-1-[(3S)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone

2-(cyclohexen-1-yl)-1-[(3S)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone (PubChem CID 97418968) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-1-[(3S)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-1-[(3S)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
PubChem CID97418968
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name2-(cyclohexen-1-yl)-1-[(3S)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
SMILESO=C(CC1=CCCCC1)N1CCC2(CC1)C[C@H](Oc1cccnc1)CO2
InChIInChI=1S/C21H28N2O3/c24-20(13-17-5-2-1-3-6-17)23-11-8-21(9-12-23)14-19(16-25-21)26-18-7-4-10-22-15-18/h4-5,7,10,15,19H,1-3,6,8-9,11-14,16H2/t19-/m0/s1
InChIKeyQEMNEWOBNRIDBL-IBGZPJMESA-N
XLogP3.50
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-methylsulfonyl-1-[(3R)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 97418966
[(3S)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrrolidin-1-ylmethanone
CID 97488429
2-(dimethylamino)-1-[(3R,5S)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
CID 97394423
2-(dimethylamino)-1-[(3R,5R)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
CID 97394424
(2-methylcyclopropyl)-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 134071245
(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)-(1H-pyrrol-2-yl)methanone
CID 118741128
pyridin-2-yl-[(3R)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97395040
2-(cyclohexen-1-yl)-1-[(3S,5S)-3-(cyclopropylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
CID 97476098
[(2R)-oxolan-2-yl]-[(3R,5R)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 97394437
(3R,5R)-N-cyclopropyl-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane-7-carboxamide
CID 97485695
(1-methylpyrrol-2-yl)-[(3R)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97395044
(3R,5R)-N-(pyridin-3-ylmethyl)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane-7-carboxamide
CID 97485718

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-1-[(3S)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone?
The IUPAC name of 2-(cyclohexen-1-yl)-1-[(3S)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone (CID 97418968) is 2-(cyclohexen-1-yl)-1-[(3S)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone.
What is the SMILES notation for 2-(cyclohexen-1-yl)-1-[(3S)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone?
The canonical SMILES for 2-(cyclohexen-1-yl)-1-[(3S)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone is O=C(CC1=CCCCC1)N1CCC2(CC1)C[C@H](Oc1cccnc1)CO2.
What is the InChIKey of 2-(cyclohexen-1-yl)-1-[(3S)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone?
The InChIKey is QEMNEWOBNRIDBL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H28N2O3/c24-20(13-17-5-2-1-3-6-17)23-11-8-21(9-12-23)14-19(16-25-21)26-18-7-4-10-22-15-18/h4-5,7,10,15,19H,1-3,6,8-9,11-14,16H2/t19-/m0/s1.
What are the key properties of 2-(cyclohexen-1-yl)-1-[(3S)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone?
2-(cyclohexen-1-yl)-1-[(3S)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone has a molecular weight of 356.47 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-1-[(3S)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone is sourced from PubChem (CID 97418968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).