(8aS)-7-(2,8-dimethylquinoline-3-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

C18H19N3O3 — CID 126430589

IUPAC(8aS)-7-(2,8-dimethylquinoline-3-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCc1nc2c(C)cccc2cc1C(=O)N1CCN2C(=O)OC[C@@H]2C1
InChIInChI=1S/C18H19N3O3/c1-11-4-3-5-13-8-15(12(2)19-16(11)13)17(22)20-6-7-21-14(9-20)10-24-18(21)23/h3-5,8,14H,6-7,9-10H2,1-2H3/t14-/m0/s1
InChIKeyOTVMAOJFMOJJBQ-AWEZNQCLSA-N
MW325.37 g/mol
LogP2.13
Rot. Bonds1

About (8aS)-7-(2,8-dimethylquinoline-3-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

(8aS)-7-(2,8-dimethylquinoline-3-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (PubChem CID 126430589) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is (8aS)-7-(2,8-dimethylquinoline-3-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aS)-7-(2,8-dimethylquinoline-3-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
PubChem CID126430589
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name(8aS)-7-(2,8-dimethylquinoline-3-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCc1nc2c(C)cccc2cc1C(=O)N1CCN2C(=O)OC[C@@H]2C1
InChIInChI=1S/C18H19N3O3/c1-11-4-3-5-13-8-15(12(2)19-16(11)13)17(22)20-6-7-21-14(9-20)10-24-18(21)23/h3-5,8,14H,6-7,9-10H2,1-2H3/t14-/m0/s1
InChIKeyOTVMAOJFMOJJBQ-AWEZNQCLSA-N
XLogP2.13
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8aS)-7-(2,8-dimethylquinoline-3-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The IUPAC name of (8aS)-7-(2,8-dimethylquinoline-3-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (CID 126430589) is (8aS)-7-(2,8-dimethylquinoline-3-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.
What is the SMILES notation for (8aS)-7-(2,8-dimethylquinoline-3-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The canonical SMILES for (8aS)-7-(2,8-dimethylquinoline-3-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is Cc1nc2c(C)cccc2cc1C(=O)N1CCN2C(=O)OC[C@@H]2C1.
What is the InChIKey of (8aS)-7-(2,8-dimethylquinoline-3-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The InChIKey is OTVMAOJFMOJJBQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-11-4-3-5-13-8-15(12(2)19-16(11)13)17(22)20-6-7-21-14(9-20)10-24-18(21)23/h3-5,8,14H,6-7,9-10H2,1-2H3/t14-/m0/s1.
What are the key properties of (8aS)-7-(2,8-dimethylquinoline-3-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
(8aS)-7-(2,8-dimethylquinoline-3-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one has a molecular weight of 325.37 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7-(2,8-dimethylquinoline-3-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is sourced from PubChem (CID 126430589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).