(3R,8R,8aR)-6,6,8-triethyl-3,8a-diphenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one

C25H31NO2 — CID 11703557

IUPAC(3R,8R,8aR)-6,6,8-triethyl-3,8a-diphenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESCC[C@@H]1CC(CC)(CC)C(=O)N2[C@H](c3ccccc3)CO[C@@]12c1ccccc1
InChIInChI=1S/C25H31NO2/c1-4-20-17-24(5-2,6-3)23(27)26-22(19-13-9-7-10-14-19)18-28-25(20,26)21-15-11-8-12-16-21/h7-16,20,22H,4-6,17-18H2,1-3H3/t20-,22+,25-/m1/s1
InChIKeyPTOUMTWECXHIFT-JLRUASKGSA-N
MW377.53 g/mol
LogP5.68
Rot. Bonds5

About (3R,8R,8aR)-6,6,8-triethyl-3,8a-diphenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one

(3R,8R,8aR)-6,6,8-triethyl-3,8a-diphenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one (PubChem CID 11703557) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is (3R,8R,8aR)-6,6,8-triethyl-3,8a-diphenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one.

Molecular Properties

Compound Name(3R,8R,8aR)-6,6,8-triethyl-3,8a-diphenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
PubChem CID11703557
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Name(3R,8R,8aR)-6,6,8-triethyl-3,8a-diphenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESCC[C@@H]1CC(CC)(CC)C(=O)N2[C@H](c3ccccc3)CO[C@@]12c1ccccc1
InChIInChI=1S/C25H31NO2/c1-4-20-17-24(5-2,6-3)23(27)26-22(19-13-9-7-10-14-19)18-28-25(20,26)21-15-11-8-12-16-21/h7-16,20,22H,4-6,17-18H2,1-3H3/t20-,22+,25-/m1/s1
InChIKeyPTOUMTWECXHIFT-JLRUASKGSA-N
XLogP5.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R,8R,8aR)-6,6,8-triethyl-3,8a-diphenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,8R,8aR)-6,6,8-triethyl-3,8a-diphenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one?
The IUPAC name of (3R,8R,8aR)-6,6,8-triethyl-3,8a-diphenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one (CID 11703557) is (3R,8R,8aR)-6,6,8-triethyl-3,8a-diphenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one.
What is the SMILES notation for (3R,8R,8aR)-6,6,8-triethyl-3,8a-diphenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one?
The canonical SMILES for (3R,8R,8aR)-6,6,8-triethyl-3,8a-diphenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one is CC[C@@H]1CC(CC)(CC)C(=O)N2[C@H](c3ccccc3)CO[C@@]12c1ccccc1.
What is the InChIKey of (3R,8R,8aR)-6,6,8-triethyl-3,8a-diphenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one?
The InChIKey is PTOUMTWECXHIFT-JLRUASKGSA-N. The full InChI is InChI=1S/C25H31NO2/c1-4-20-17-24(5-2,6-3)23(27)26-22(19-13-9-7-10-14-19)18-28-25(20,26)21-15-11-8-12-16-21/h7-16,20,22H,4-6,17-18H2,1-3H3/t20-,22+,25-/m1/s1.
What are the key properties of (3R,8R,8aR)-6,6,8-triethyl-3,8a-diphenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one?
(3R,8R,8aR)-6,6,8-triethyl-3,8a-diphenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one has a molecular weight of 377.53 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R,8aR)-6,6,8-triethyl-3,8a-diphenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one is sourced from PubChem (CID 11703557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).