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

C15H27N5O — CID 97377391

IUPAC2-[(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine
SMILESCN(C)CCN1CCO[C@H]2CN(Cc3cnn(C)c3)C[C@H]21
InChIInChI=1S/C15H27N5O/c1-17(2)4-5-20-6-7-21-15-12-19(11-14(15)20)10-13-8-16-18(3)9-13/h8-9,14-15H,4-7,10-12H2,1-3H3/t14-,15+/m1/s1
InChIKeyJVOWQNBQLXUTRZ-CABCVRRESA-N
MW293.41 g/mol
LogP-0.13
Rot. Bonds5

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

2-[(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine (PubChem CID 97377391) has the molecular formula C15H27N5O and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-[(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-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-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine
PubChem CID97377391
Molecular FormulaC15H27N5O
Molecular Weight293.41 g/mol
Exact Mass293.22
IUPAC Name2-[(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine
SMILESCN(C)CCN1CCO[C@H]2CN(Cc3cnn(C)c3)C[C@H]21
InChIInChI=1S/C15H27N5O/c1-17(2)4-5-20-6-7-21-15-12-19(11-14(15)20)10-13-8-16-18(3)9-13/h8-9,14-15H,4-7,10-12H2,1-3H3/t14-,15+/m1/s1
InChIKeyJVOWQNBQLXUTRZ-CABCVRRESA-N
XLogP-0.13
TPSA36.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-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-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine (CID 97377391) is 2-[(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-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-[(1-methylpyrazol-4-yl)methyl]-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-[(1-methylpyrazol-4-yl)methyl]-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(Cc3cnn(C)c3)C[C@H]21.
What is the InChIKey of 2-[(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine?
The InChIKey is JVOWQNBQLXUTRZ-CABCVRRESA-N. The full InChI is InChI=1S/C15H27N5O/c1-17(2)4-5-20-6-7-21-15-12-19(11-14(15)20)10-13-8-16-18(3)9-13/h8-9,14-15H,4-7,10-12H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of 2-[(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine?
2-[(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine has a molecular weight of 293.41 g/mol, XLogP of -0.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 97377391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).