2-[(4aR,7aS)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine

C16H26N4O — CID 97377396

IUPAC2-[(4aR,7aS)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine
SMILESCN(C)CCN1CCO[C@H]2CN(Cc3ccccn3)C[C@H]21
InChIInChI=1S/C16H26N4O/c1-18(2)7-8-20-9-10-21-16-13-19(12-15(16)20)11-14-5-3-4-6-17-14/h3-6,15-16H,7-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyIDNWXTKPEPXQSX-CVEARBPZSA-N
MW290.41 g/mol
LogP0.53
Rot. Bonds5

About 2-[(4aR,7aS)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine

2-[(4aR,7aS)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine (PubChem CID 97377396) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-[(4aR,7aS)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(4aR,7aS)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine
PubChem CID97377396
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name2-[(4aR,7aS)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine
SMILESCN(C)CCN1CCO[C@H]2CN(Cc3ccccn3)C[C@H]21
InChIInChI=1S/C16H26N4O/c1-18(2)7-8-20-9-10-21-16-13-19(12-15(16)20)11-14-5-3-4-6-17-14/h3-6,15-16H,7-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyIDNWXTKPEPXQSX-CVEARBPZSA-N
XLogP0.53
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4aR,7aS)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aS)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[(4aR,7aS)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine (CID 97377396) is 2-[(4aR,7aS)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(4aR,7aS)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[(4aR,7aS)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine is CN(C)CCN1CCO[C@H]2CN(Cc3ccccn3)C[C@H]21.
What is the InChIKey of 2-[(4aR,7aS)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine?
The InChIKey is IDNWXTKPEPXQSX-CVEARBPZSA-N. The full InChI is InChI=1S/C16H26N4O/c1-18(2)7-8-20-9-10-21-16-13-19(12-15(16)20)11-14-5-3-4-6-17-14/h3-6,15-16H,7-13H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of 2-[(4aR,7aS)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine?
2-[(4aR,7aS)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine has a molecular weight of 290.41 g/mol, XLogP of 0.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aS)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 97377396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).