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

C14H24N4O2 — CID 125186960

IUPAC(4aS,7aR)-4-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCOCCN1CCO[C@@H]2CN(Cc3cnn(C)c3)C[C@@H]21
InChIInChI=1S/C14H24N4O2/c1-16-8-12(7-15-16)9-17-10-13-14(11-17)20-6-4-18(13)3-5-19-2/h7-8,13-14H,3-6,9-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyDRTLTURZHJGXPE-UONOGXRCSA-N
MW280.37 g/mol
LogP-0.05
Rot. Bonds5

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

(4aS,7aR)-4-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 125186960) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is (4aS,7aR)-4-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7aR)-4-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID125186960
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name(4aS,7aR)-4-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCOCCN1CCO[C@@H]2CN(Cc3cnn(C)c3)C[C@@H]21
InChIInChI=1S/C14H24N4O2/c1-16-8-12(7-15-16)9-17-10-13-14(11-17)20-6-4-18(13)3-5-19-2/h7-8,13-14H,3-6,9-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyDRTLTURZHJGXPE-UONOGXRCSA-N
XLogP-0.05
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-4-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aS,7aR)-4-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 125186960) is (4aS,7aR)-4-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aS,7aR)-4-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aS,7aR)-4-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is COCCN1CCO[C@@H]2CN(Cc3cnn(C)c3)C[C@@H]21.
What is the InChIKey of (4aS,7aR)-4-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is DRTLTURZHJGXPE-UONOGXRCSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-16-8-12(7-15-16)9-17-10-13-14(11-17)20-6-4-18(13)3-5-19-2/h7-8,13-14H,3-6,9-11H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of (4aS,7aR)-4-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aS,7aR)-4-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 280.37 g/mol, XLogP of -0.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-4-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 125186960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).