3-oxo-1,1-diphenyl-N-(3-phenylpropyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide

C28H29N3O3 — CID 44560395

IUPAC3-oxo-1,1-diphenyl-N-(3-phenylpropyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
SMILESO=C(NCCCc1ccccc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1
InChIInChI=1S/C28H29N3O3/c32-26(29-18-10-13-22-11-4-1-5-12-22)30-19-20-31-25(21-30)28(34-27(31)33,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-9,11-12,14-17,25H,10,13,18-21H2,(H,29,32)
InChIKeyUBAPMEAKYVSHJT-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.41
Rot. Bonds6

About 3-oxo-1,1-diphenyl-N-(3-phenylpropyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide

3-oxo-1,1-diphenyl-N-(3-phenylpropyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide (PubChem CID 44560395) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-oxo-1,1-diphenyl-N-(3-phenylpropyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name3-oxo-1,1-diphenyl-N-(3-phenylpropyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
PubChem CID44560395
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name3-oxo-1,1-diphenyl-N-(3-phenylpropyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
SMILESO=C(NCCCc1ccccc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1
InChIInChI=1S/C28H29N3O3/c32-26(29-18-10-13-22-11-4-1-5-12-22)30-19-20-31-25(21-30)28(34-27(31)33,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-9,11-12,14-17,25H,10,13,18-21H2,(H,29,32)
InChIKeyUBAPMEAKYVSHJT-UHFFFAOYSA-N
XLogP4.41
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-1,1-diphenyl-N-(3-phenylpropyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The IUPAC name of 3-oxo-1,1-diphenyl-N-(3-phenylpropyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide (CID 44560395) is 3-oxo-1,1-diphenyl-N-(3-phenylpropyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide.
What is the SMILES notation for 3-oxo-1,1-diphenyl-N-(3-phenylpropyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The canonical SMILES for 3-oxo-1,1-diphenyl-N-(3-phenylpropyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide is O=C(NCCCc1ccccc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1.
What is the InChIKey of 3-oxo-1,1-diphenyl-N-(3-phenylpropyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The InChIKey is UBAPMEAKYVSHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c32-26(29-18-10-13-22-11-4-1-5-12-22)30-19-20-31-25(21-30)28(34-27(31)33,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-9,11-12,14-17,25H,10,13,18-21H2,(H,29,32).
What are the key properties of 3-oxo-1,1-diphenyl-N-(3-phenylpropyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
3-oxo-1,1-diphenyl-N-(3-phenylpropyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1,1-diphenyl-N-(3-phenylpropyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide is sourced from PubChem (CID 44560395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).