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

C28H29NO2 — CID 11582313

IUPAC(3R,6R,8S,8aR)-6-benzyl-8-ethyl-3,8a-diphenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESCC[C@H]1C[C@H](Cc2ccccc2)C(=O)N2[C@H](c3ccccc3)CO[C@@]12c1ccccc1
InChIInChI=1S/C28H29NO2/c1-2-24-19-23(18-21-12-6-3-7-13-21)27(30)29-26(22-14-8-4-9-15-22)20-31-28(24,29)25-16-10-5-11-17-25/h3-17,23-24,26H,2,18-20H2,1H3/t23-,24-,26-,28+/m0/s1
InChIKeyVRBKMNJEXSLHOB-LWMBMQORSA-N
MW411.55 g/mol
LogP5.73
Rot. Bonds5

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

(3R,6R,8S,8aR)-6-benzyl-8-ethyl-3,8a-diphenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one (PubChem CID 11582313) has the molecular formula C28H29NO2 and a molecular weight of 411.55 g/mol. Its IUPAC name is (3R,6R,8S,8aR)-6-benzyl-8-ethyl-3,8a-diphenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one.

Molecular Properties

Compound Name(3R,6R,8S,8aR)-6-benzyl-8-ethyl-3,8a-diphenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
PubChem CID11582313
Molecular FormulaC28H29NO2
Molecular Weight411.55 g/mol
Exact Mass411.22
IUPAC Name(3R,6R,8S,8aR)-6-benzyl-8-ethyl-3,8a-diphenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESCC[C@H]1C[C@H](Cc2ccccc2)C(=O)N2[C@H](c3ccccc3)CO[C@@]12c1ccccc1
InChIInChI=1S/C28H29NO2/c1-2-24-19-23(18-21-12-6-3-7-13-21)27(30)29-26(22-14-8-4-9-15-22)20-31-28(24,29)25-16-10-5-11-17-25/h3-17,23-24,26H,2,18-20H2,1H3/t23-,24-,26-,28+/m0/s1
InChIKeyVRBKMNJEXSLHOB-LWMBMQORSA-N
XLogP5.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

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CID 12278702
2-Benzyl-3-(2-morpholin-4-ylethoxy)-3-phenylisoindol-1-one
CID 44417645
(1S,7S,9R)-7-phenyl-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-3-one
CID 162677027
(2R,3R,8aS)-3-(hydroxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 736006
(2S-(2alpha,3beta,8abeta))-(+)-Hexahydro-3-(hydroxymethyl)-8a-methyl-2-phenyl-5H-oxazolo(3,2-a)pyridin-5-one
CID 3687915
8a-ethyl-3-(hydroxymethyl)-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 359372
(1S,2R,4S,7S)-7-tert-butyl-1-phenyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 370890
(3S,7aR,9S,11aR)-9-[bis(4-fluorophenyl)methoxy]-3-isopropyl-3,6,7,7a,8,9,10,11-octahydro-2H-oxazolo[2,3-j]quinolin-5-one
CID 176513842
(3S,7aR,9R,11aR)-9-[bis(4-fluorophenyl)methoxy]-3-isopropyl-3,6,7,7a,8,9,10,11-octahydro-2H-oxazolo[2,3-j]quinolin-5-one
CID 176514046
(S)-3-(4-(2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl)butanoyl)-4-phenyloxazolidin-2-one
CID 25112456
(4S)-3-[(5S)-5-(Acetyloxy)-5-(4-fluorophenyl)-1-oxopentyl]-4-phenyl-2-oxazolidinone
CID 46856302

Frequently Asked Questions

What is the IUPAC name of (3R,6R,8S,8aR)-6-benzyl-8-ethyl-3,8a-diphenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The IUPAC name of (3R,6R,8S,8aR)-6-benzyl-8-ethyl-3,8a-diphenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one (CID 11582313) is (3R,6R,8S,8aR)-6-benzyl-8-ethyl-3,8a-diphenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one.
What is the SMILES notation for (3R,6R,8S,8aR)-6-benzyl-8-ethyl-3,8a-diphenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The canonical SMILES for (3R,6R,8S,8aR)-6-benzyl-8-ethyl-3,8a-diphenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one is CC[C@H]1C[C@H](Cc2ccccc2)C(=O)N2[C@H](c3ccccc3)CO[C@@]12c1ccccc1.
What is the InChIKey of (3R,6R,8S,8aR)-6-benzyl-8-ethyl-3,8a-diphenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The InChIKey is VRBKMNJEXSLHOB-LWMBMQORSA-N. The full InChI is InChI=1S/C28H29NO2/c1-2-24-19-23(18-21-12-6-3-7-13-21)27(30)29-26(22-14-8-4-9-15-22)20-31-28(24,29)25-16-10-5-11-17-25/h3-17,23-24,26H,2,18-20H2,1H3/t23-,24-,26-,28+/m0/s1.
What are the key properties of (3R,6R,8S,8aR)-6-benzyl-8-ethyl-3,8a-diphenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
(3R,6R,8S,8aR)-6-benzyl-8-ethyl-3,8a-diphenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one has a molecular weight of 411.55 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,8S,8aR)-6-benzyl-8-ethyl-3,8a-diphenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one is sourced from PubChem (CID 11582313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).