(4aS,7S,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C20H25N3O2 — CID 97366009

IUPAC(4aS,7S,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCc1cccc(CN2CCO[C@H]3[C@@H](OCc4ccncc4)CC[C@@H]32)n1
InChIInChI=1S/C20H25N3O2/c1-15-3-2-4-17(22-15)13-23-11-12-24-20-18(23)5-6-19(20)25-14-16-7-9-21-10-8-16/h2-4,7-10,18-20H,5-6,11-14H2,1H3/t18-,19-,20+/m0/s1
InChIKeyYIKVGDIPJMIVJP-SLFFLAALSA-N
MW339.44 g/mol
LogP2.73
Rot. Bonds5

About (4aS,7S,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aS,7S,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97366009) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (4aS,7S,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7S,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97366009
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(4aS,7S,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCc1cccc(CN2CCO[C@H]3[C@@H](OCc4ccncc4)CC[C@@H]32)n1
InChIInChI=1S/C20H25N3O2/c1-15-3-2-4-17(22-15)13-23-11-12-24-20-18(23)5-6-19(20)25-14-16-7-9-21-10-8-16/h2-4,7-10,18-20H,5-6,11-14H2,1H3/t18-,19-,20+/m0/s1
InChIKeyYIKVGDIPJMIVJP-SLFFLAALSA-N
XLogP2.73
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,7S,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7S,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97366009) is (4aS,7S,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7S,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7S,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is Cc1cccc(CN2CCO[C@H]3[C@@H](OCc4ccncc4)CC[C@@H]32)n1.
What is the InChIKey of (4aS,7S,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is YIKVGDIPJMIVJP-SLFFLAALSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-15-3-2-4-17(22-15)13-23-11-12-24-20-18(23)5-6-19(20)25-14-16-7-9-21-10-8-16/h2-4,7-10,18-20H,5-6,11-14H2,1H3/t18-,19-,20+/m0/s1.
What are the key properties of (4aS,7S,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7S,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 339.44 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97366009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).