(4aS)-8-tert-butyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;(4aR)-8-tert-butyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine

C30H44N4O2 — CID 158669443

IUPAC(4aS)-8-tert-butyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;(4aR)-8-tert-butyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine
SMILESCC(C)(C)c1ccc2c(c1)OC[C@@H]1CNCCN21.CC(C)(C)c1ccc2c(c1)OC[C@H]1CNCCN21
InChIInChI=1S/2C15H22N2O/c2*1-15(2,3)11-4-5-13-14(8-11)18-10-12-9-16-6-7-17(12)13/h2*4-5,8,12,16H,6-7,9-10H2,1-3H3/t2*12-/m10/s1
InChIKeyIDTPIKHDOKXBQZ-IZIBOJBPSA-N
MW492.71 g/mol
LogP4.31
Rot. Bonds

About (4aS)-8-tert-butyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;(4aR)-8-tert-butyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine

(4aS)-8-tert-butyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;(4aR)-8-tert-butyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine (PubChem CID 158669443) has the molecular formula C30H44N4O2 and a molecular weight of 492.71 g/mol. Its IUPAC name is (4aS)-8-tert-butyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;(4aR)-8-tert-butyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine.

Molecular Properties

Compound Name(4aS)-8-tert-butyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;(4aR)-8-tert-butyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine
PubChem CID158669443
Molecular FormulaC30H44N4O2
Molecular Weight492.71 g/mol
Exact Mass492.35
IUPAC Name(4aS)-8-tert-butyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;(4aR)-8-tert-butyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine
SMILESCC(C)(C)c1ccc2c(c1)OC[C@@H]1CNCCN21.CC(C)(C)c1ccc2c(c1)OC[C@H]1CNCCN21
InChIInChI=1S/2C15H22N2O/c2*1-15(2,3)11-4-5-13-14(8-11)18-10-12-9-16-6-7-17(12)13/h2*4-5,8,12,16H,6-7,9-10H2,1-3H3/t2*12-/m10/s1
InChIKeyIDTPIKHDOKXBQZ-IZIBOJBPSA-N
XLogP4.31
TPSA49.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.71
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aS)-8-tert-butyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;(4aR)-8-tert-butyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS)-8-tert-butyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;(4aR)-8-tert-butyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine?
The IUPAC name of (4aS)-8-tert-butyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;(4aR)-8-tert-butyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine (CID 158669443) is (4aS)-8-tert-butyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;(4aR)-8-tert-butyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine.
What is the SMILES notation for (4aS)-8-tert-butyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;(4aR)-8-tert-butyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine?
The canonical SMILES for (4aS)-8-tert-butyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;(4aR)-8-tert-butyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine is CC(C)(C)c1ccc2c(c1)OC[C@@H]1CNCCN21.CC(C)(C)c1ccc2c(c1)OC[C@H]1CNCCN21.
What is the InChIKey of (4aS)-8-tert-butyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;(4aR)-8-tert-butyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine?
The InChIKey is IDTPIKHDOKXBQZ-IZIBOJBPSA-N. The full InChI is InChI=1S/2C15H22N2O/c2*1-15(2,3)11-4-5-13-14(8-11)18-10-12-9-16-6-7-17(12)13/h2*4-5,8,12,16H,6-7,9-10H2,1-3H3/t2*12-/m10/s1.
What are the key properties of (4aS)-8-tert-butyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;(4aR)-8-tert-butyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine?
(4aS)-8-tert-butyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;(4aR)-8-tert-butyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine has a molecular weight of 492.71 g/mol, XLogP of 4.31, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-8-tert-butyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;(4aR)-8-tert-butyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine is sourced from PubChem (CID 158669443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).