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

C19H31N3O2 — CID 125189678

IUPAC2-[(4aR,7S,7aS)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N,N-diethylethanamine
SMILESCCN(CC)CCN1CCO[C@@H]2[C@@H](OCc3ccccn3)CC[C@H]21
InChIInChI=1S/C19H31N3O2/c1-3-21(4-2)11-12-22-13-14-23-19-17(22)8-9-18(19)24-15-16-7-5-6-10-20-16/h5-7,10,17-19H,3-4,8-9,11-15H2,1-2H3/t17-,18+,19+/m1/s1
InChIKeyDTJHKXOUJWRMKT-QYZOEREBSA-N
MW333.48 g/mol
LogP2.17
Rot. Bonds8

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

2-[(4aR,7S,7aS)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N,N-diethylethanamine (PubChem CID 125189678) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-[(4aR,7S,7aS)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[(4aR,7S,7aS)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N,N-diethylethanamine
PubChem CID125189678
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name2-[(4aR,7S,7aS)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N,N-diethylethanamine
SMILESCCN(CC)CCN1CCO[C@@H]2[C@@H](OCc3ccccn3)CC[C@H]21
InChIInChI=1S/C19H31N3O2/c1-3-21(4-2)11-12-22-13-14-23-19-17(22)8-9-18(19)24-15-16-7-5-6-10-20-16/h5-7,10,17-19H,3-4,8-9,11-15H2,1-2H3/t17-,18+,19+/m1/s1
InChIKeyDTJHKXOUJWRMKT-QYZOEREBSA-N
XLogP2.17
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(4aS,7S,7aR)-4-methylsulfonyl-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97366052
(4aS,7R,7aR)-4-(furan-2-ylmethyl)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380702
(4aS,7R,7aR)-7-methoxy-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380462
[(4aR,7R,7aS)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrrolidin-1-ylmethanone
CID 125232008
(4aS,7S,7aR)-7-prop-2-enoxy-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365832
[(4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-thiazol-4-yl)methanone
CID 97366039
[(4aR,7R,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone
CID 134689186
1-[(4aR,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-pyridin-2-ylethanone
CID 124826822
(4aS,7S,7aR)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155845766
(4aS,7S,7aR)-4-(2-phenylethyl)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 155875865
(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171693428
1-[(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone
CID 155876311

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7S,7aS)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N,N-diethylethanamine?
The IUPAC name of 2-[(4aR,7S,7aS)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N,N-diethylethanamine (CID 125189678) is 2-[(4aR,7S,7aS)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N,N-diethylethanamine.
What is the SMILES notation for 2-[(4aR,7S,7aS)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N,N-diethylethanamine?
The canonical SMILES for 2-[(4aR,7S,7aS)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N,N-diethylethanamine is CCN(CC)CCN1CCO[C@@H]2[C@@H](OCc3ccccn3)CC[C@H]21.
What is the InChIKey of 2-[(4aR,7S,7aS)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N,N-diethylethanamine?
The InChIKey is DTJHKXOUJWRMKT-QYZOEREBSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-3-21(4-2)11-12-22-13-14-23-19-17(22)8-9-18(19)24-15-16-7-5-6-10-20-16/h5-7,10,17-19H,3-4,8-9,11-15H2,1-2H3/t17-,18+,19+/m1/s1.
What are the key properties of 2-[(4aR,7S,7aS)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N,N-diethylethanamine?
2-[(4aR,7S,7aS)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N,N-diethylethanamine has a molecular weight of 333.48 g/mol, XLogP of 2.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7S,7aS)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N,N-diethylethanamine is sourced from PubChem (CID 125189678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).