(4aR,7R,7aS)-4-(2-ethoxyethyl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C16H24N2O3 — CID 124826757

IUPAC(4aR,7R,7aS)-4-(2-ethoxyethyl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCCOCCN1CCO[C@H]2[C@H]1CC[C@H]2Oc1cccnc1
InChIInChI=1S/C16H24N2O3/c1-2-19-10-8-18-9-11-20-16-14(18)5-6-15(16)21-13-4-3-7-17-12-13/h3-4,7,12,14-16H,2,5-6,8-11H2,1H3/t14-,15-,16+/m1/s1
InChIKeyUZQOZYXFIHPOAX-OAGGEKHMSA-N
MW292.38 g/mol
LogP1.73
Rot. Bonds6

About (4aR,7R,7aS)-4-(2-ethoxyethyl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aR,7R,7aS)-4-(2-ethoxyethyl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 124826757) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (4aR,7R,7aS)-4-(2-ethoxyethyl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7R,7aS)-4-(2-ethoxyethyl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID124826757
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(4aR,7R,7aS)-4-(2-ethoxyethyl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCCOCCN1CCO[C@H]2[C@H]1CC[C@H]2Oc1cccnc1
InChIInChI=1S/C16H24N2O3/c1-2-19-10-8-18-9-11-20-16-14(18)5-6-15(16)21-13-4-3-7-17-12-13/h3-4,7,12,14-16H,2,5-6,8-11H2,1H3/t14-,15-,16+/m1/s1
InChIKeyUZQOZYXFIHPOAX-OAGGEKHMSA-N
XLogP1.73
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aR,7R,7aS)-4-(2-ethoxyethyl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine with MolForge

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Related Compounds

(4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97388179
(4aS,7S,7aR)-4-[(2-methoxyphenyl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365940
(4aS,7R,7aR)-7-pyridin-3-yloxy-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365503
(4aS,7R,7aR)-4-(2-methoxyethyl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365562
(4aR,7S,7aS)-7-pyridin-3-yloxy-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124909882
(4aS,7S,7aR)-4-methylsulfonyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365943
(4aS,7R,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155849326
2-[(3S,3aR,7aS)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-N,N-diethylethanamine
CID 125188332
(4aS,7S,7aR)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155847233
(4aS,7R,7aR)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155832719
[(4aS,7R,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-4-ylmethanone
CID 97380668
(4aR,7R,7aR)-4-(2-phenylethyl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 133141358

Frequently Asked Questions

What is the IUPAC name of (4aR,7R,7aS)-4-(2-ethoxyethyl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aR,7R,7aS)-4-(2-ethoxyethyl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 124826757) is (4aR,7R,7aS)-4-(2-ethoxyethyl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aR,7R,7aS)-4-(2-ethoxyethyl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aR,7R,7aS)-4-(2-ethoxyethyl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is CCOCCN1CCO[C@H]2[C@H]1CC[C@H]2Oc1cccnc1.
What is the InChIKey of (4aR,7R,7aS)-4-(2-ethoxyethyl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is UZQOZYXFIHPOAX-OAGGEKHMSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-2-19-10-8-18-9-11-20-16-14(18)5-6-15(16)21-13-4-3-7-17-12-13/h3-4,7,12,14-16H,2,5-6,8-11H2,1H3/t14-,15-,16+/m1/s1.
What are the key properties of (4aR,7R,7aS)-4-(2-ethoxyethyl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aR,7R,7aS)-4-(2-ethoxyethyl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 292.38 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,7aS)-4-(2-ethoxyethyl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 124826757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).