(6aS)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;(6aR)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one

C42H44N12O4 — CID 160562345

IUPAC(6aS)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;(6aR)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one
SMILESCC[C@@]12COCCN1c1nc(-n3ccnc3-c3ccccc3)ncc1N(C)C2=O.CC[C@]12COCCN1c1nc(-n3ccnc3-c3ccccc3)ncc1N(C)C2=O
InChIInChI=1S/2C21H22N6O2/c2*1-3-21-14-29-12-11-27(21)18-16(25(2)19(21)28)13-23-20(24-18)26-10-9-22-17(26)15-7-5-4-6-8-15/h2*4-10,13H,3,11-12,14H2,1-2H3/t2*21-/m10/s1
InChIKeyQZMCATXACURKAY-FUAXNEBDSA-N
MW780.89 g/mol
LogP4.58
Rot. Bonds6

About (6aS)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;(6aR)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one

(6aS)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;(6aR)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one (PubChem CID 160562345) has the molecular formula C42H44N12O4 and a molecular weight of 780.89 g/mol. Its IUPAC name is (6aS)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;(6aR)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one.

Molecular Properties

Compound Name(6aS)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;(6aR)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one
PubChem CID160562345
Molecular FormulaC42H44N12O4
Molecular Weight780.89 g/mol
Exact Mass780.36
IUPAC Name(6aS)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;(6aR)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one
SMILESCC[C@@]12COCCN1c1nc(-n3ccnc3-c3ccccc3)ncc1N(C)C2=O.CC[C@]12COCCN1c1nc(-n3ccnc3-c3ccccc3)ncc1N(C)C2=O
InChIInChI=1S/2C21H22N6O2/c2*1-3-21-14-29-12-11-27(21)18-16(25(2)19(21)28)13-23-20(24-18)26-10-9-22-17(26)15-7-5-4-6-8-15/h2*4-10,13H,3,11-12,14H2,1-2H3/t2*21-/m10/s1
InChIKeyQZMCATXACURKAY-FUAXNEBDSA-N
XLogP4.58
TPSA152.76 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.89
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze (6aS)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;(6aR)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;(6aR)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one?
The IUPAC name of (6aS)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;(6aR)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one (CID 160562345) is (6aS)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;(6aR)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one.
What is the SMILES notation for (6aS)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;(6aR)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one?
The canonical SMILES for (6aS)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;(6aR)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one is CC[C@@]12COCCN1c1nc(-n3ccnc3-c3ccccc3)ncc1N(C)C2=O.CC[C@]12COCCN1c1nc(-n3ccnc3-c3ccccc3)ncc1N(C)C2=O.
What is the InChIKey of (6aS)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;(6aR)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one?
The InChIKey is QZMCATXACURKAY-FUAXNEBDSA-N. The full InChI is InChI=1S/2C21H22N6O2/c2*1-3-21-14-29-12-11-27(21)18-16(25(2)19(21)28)13-23-20(24-18)26-10-9-22-17(26)15-7-5-4-6-8-15/h2*4-10,13H,3,11-12,14H2,1-2H3/t2*21-/m10/s1.
What are the key properties of (6aS)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;(6aR)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one?
(6aS)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;(6aR)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one has a molecular weight of 780.89 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;(6aR)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one is sourced from PubChem (CID 160562345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).