1-[(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopent-2-en-1-ylethanone

C20H26N2O3 — CID 131661730

IUPAC1-[(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopent-2-en-1-ylethanone
SMILESO=C(CC1C=CCC1)N1CCO[C@H]2[C@@H](OCc3cccnc3)CC[C@@H]21
InChIInChI=1S/C20H26N2O3/c23-19(12-15-4-1-2-5-15)22-10-11-24-20-17(22)7-8-18(20)25-14-16-6-3-9-21-13-16/h1,3-4,6,9,13,15,17-18,20H,2,5,7-8,10-12,14H2/t15?,17-,18-,20+/m0/s1
InChIKeyBBODWTUBZFDRDB-OULGXQHESA-N
MW342.44 g/mol
LogP2.71
Rot. Bonds5

About 1-[(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopent-2-en-1-ylethanone

1-[(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopent-2-en-1-ylethanone (PubChem CID 131661730) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopent-2-en-1-ylethanone.

Molecular Properties

Compound Name1-[(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopent-2-en-1-ylethanone
PubChem CID131661730
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name1-[(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopent-2-en-1-ylethanone
SMILESO=C(CC1C=CCC1)N1CCO[C@H]2[C@@H](OCc3cccnc3)CC[C@@H]21
InChIInChI=1S/C20H26N2O3/c23-19(12-15-4-1-2-5-15)22-10-11-24-20-17(22)7-8-18(20)25-14-16-6-3-9-21-13-16/h1,3-4,6,9,13,15,17-18,20H,2,5,7-8,10-12,14H2/t15?,17-,18-,20+/m0/s1
InChIKeyBBODWTUBZFDRDB-OULGXQHESA-N
XLogP2.71
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopent-2-en-1-ylethanone with MolForge

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Related Compounds

1-[(4aS,7R,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1S)-cyclopent-2-en-1-yl]ethanone
CID 97365529
[(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-3-ylmethanone
CID 97365975
[(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrrolidin-1-ylmethanone
CID 97365990
1-[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1R)-cyclopent-2-en-1-yl]ethanone
CID 97365292
1-[(4aS,7S,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1R)-cyclopent-2-en-1-yl]ethanone
CID 97365810
[(4aS,7R,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylfuran-2-yl)methanone
CID 97365553
(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365965
[(4aS,7R,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 171672662
(4aR,7R,7aR)-7-(pyridin-3-ylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 133144872
[(4aS,7R,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155848717
(4aS,7S,7aS)-7-(pyridin-3-ylmethoxy)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365201
(4aR,7R,7aR)-4-(oxan-4-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124788724

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopent-2-en-1-ylethanone?
The IUPAC name of 1-[(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopent-2-en-1-ylethanone (CID 131661730) is 1-[(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopent-2-en-1-ylethanone.
What is the SMILES notation for 1-[(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopent-2-en-1-ylethanone?
The canonical SMILES for 1-[(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopent-2-en-1-ylethanone is O=C(CC1C=CCC1)N1CCO[C@H]2[C@@H](OCc3cccnc3)CC[C@@H]21.
What is the InChIKey of 1-[(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopent-2-en-1-ylethanone?
The InChIKey is BBODWTUBZFDRDB-OULGXQHESA-N. The full InChI is InChI=1S/C20H26N2O3/c23-19(12-15-4-1-2-5-15)22-10-11-24-20-17(22)7-8-18(20)25-14-16-6-3-9-21-13-16/h1,3-4,6,9,13,15,17-18,20H,2,5,7-8,10-12,14H2/t15?,17-,18-,20+/m0/s1.
What are the key properties of 1-[(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopent-2-en-1-ylethanone?
1-[(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopent-2-en-1-ylethanone has a molecular weight of 342.44 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopent-2-en-1-ylethanone is sourced from PubChem (CID 131661730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).