dimethyl (3aS,6S)-5-(4-methoxyphenyl)-3a,6-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-2,3-dicarboxylate

C28H26N2O6 — CID 11167667

IUPACdimethyl (3aS,6S)-5-(4-methoxyphenyl)-3a,6-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(c3ccccc3)CN(c3ccc(OC)cc3)[C@H](c3ccccc3)N2O1
InChIInChI=1S/C28H26N2O6/c1-33-22-16-14-21(15-17-22)29-18-28(20-12-8-5-9-13-20)23(26(31)34-2)24(27(32)35-3)36-30(28)25(29)19-10-6-4-7-11-19/h4-17,25H,18H2,1-3H3/t25-,28-/m0/s1
InChIKeyXAXCLNYEPJUVAW-LSYYVWMOSA-N
MW486.52 g/mol
LogP3.96
Rot. Bonds6

About dimethyl (3aS,6S)-5-(4-methoxyphenyl)-3a,6-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-2,3-dicarboxylate

dimethyl (3aS,6S)-5-(4-methoxyphenyl)-3a,6-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-2,3-dicarboxylate (PubChem CID 11167667) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is dimethyl (3aS,6S)-5-(4-methoxyphenyl)-3a,6-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,6S)-5-(4-methoxyphenyl)-3a,6-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-2,3-dicarboxylate
PubChem CID11167667
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Namedimethyl (3aS,6S)-5-(4-methoxyphenyl)-3a,6-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(c3ccccc3)CN(c3ccc(OC)cc3)[C@H](c3ccccc3)N2O1
InChIInChI=1S/C28H26N2O6/c1-33-22-16-14-21(15-17-22)29-18-28(20-12-8-5-9-13-20)23(26(31)34-2)24(27(32)35-3)36-30(28)25(29)19-10-6-4-7-11-19/h4-17,25H,18H2,1-3H3/t25-,28-/m0/s1
InChIKeyXAXCLNYEPJUVAW-LSYYVWMOSA-N
XLogP3.96
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,6S)-5-(4-methoxyphenyl)-3a,6-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-2,3-dicarboxylate?
The IUPAC name of dimethyl (3aS,6S)-5-(4-methoxyphenyl)-3a,6-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-2,3-dicarboxylate (CID 11167667) is dimethyl (3aS,6S)-5-(4-methoxyphenyl)-3a,6-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,6S)-5-(4-methoxyphenyl)-3a,6-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-2,3-dicarboxylate?
The canonical SMILES for dimethyl (3aS,6S)-5-(4-methoxyphenyl)-3a,6-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@]2(c3ccccc3)CN(c3ccc(OC)cc3)[C@H](c3ccccc3)N2O1.
What is the InChIKey of dimethyl (3aS,6S)-5-(4-methoxyphenyl)-3a,6-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-2,3-dicarboxylate?
The InChIKey is XAXCLNYEPJUVAW-LSYYVWMOSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-33-22-16-14-21(15-17-22)29-18-28(20-12-8-5-9-13-20)23(26(31)34-2)24(27(32)35-3)36-30(28)25(29)19-10-6-4-7-11-19/h4-17,25H,18H2,1-3H3/t25-,28-/m0/s1.
What are the key properties of dimethyl (3aS,6S)-5-(4-methoxyphenyl)-3a,6-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-2,3-dicarboxylate?
dimethyl (3aS,6S)-5-(4-methoxyphenyl)-3a,6-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-2,3-dicarboxylate has a molecular weight of 486.52 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,6S)-5-(4-methoxyphenyl)-3a,6-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-2,3-dicarboxylate is sourced from PubChem (CID 11167667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).