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

C29H31N3O3 — CID 44560452

IUPAC3-oxo-1,1-diphenyl-N-(4-phenylbutyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
SMILESO=C(NCCCCc1ccccc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1
InChIInChI=1S/C29H31N3O3/c33-27(30-19-11-10-14-23-12-4-1-5-13-23)31-20-21-32-26(22-31)29(35-28(32)34,24-15-6-2-7-16-24)25-17-8-3-9-18-25/h1-9,12-13,15-18,26H,10-11,14,19-22H2,(H,30,33)
InChIKeyRRZMMBYJJHWKDO-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.80
Rot. Bonds7

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

3-oxo-1,1-diphenyl-N-(4-phenylbutyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide (PubChem CID 44560452) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 3-oxo-1,1-diphenyl-N-(4-phenylbutyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name3-oxo-1,1-diphenyl-N-(4-phenylbutyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
PubChem CID44560452
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name3-oxo-1,1-diphenyl-N-(4-phenylbutyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
SMILESO=C(NCCCCc1ccccc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1
InChIInChI=1S/C29H31N3O3/c33-27(30-19-11-10-14-23-12-4-1-5-13-23)31-20-21-32-26(22-31)29(35-28(32)34,24-15-6-2-7-16-24)25-17-8-3-9-18-25/h1-9,12-13,15-18,26H,10-11,14,19-22H2,(H,30,33)
InChIKeyRRZMMBYJJHWKDO-UHFFFAOYSA-N
XLogP4.80
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.80
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-(4-phenylbutyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The IUPAC name of 3-oxo-1,1-diphenyl-N-(4-phenylbutyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide (CID 44560452) is 3-oxo-1,1-diphenyl-N-(4-phenylbutyl)-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-(4-phenylbutyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The canonical SMILES for 3-oxo-1,1-diphenyl-N-(4-phenylbutyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide is O=C(NCCCCc1ccccc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1.
What is the InChIKey of 3-oxo-1,1-diphenyl-N-(4-phenylbutyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The InChIKey is RRZMMBYJJHWKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c33-27(30-19-11-10-14-23-12-4-1-5-13-23)31-20-21-32-26(22-31)29(35-28(32)34,24-15-6-2-7-16-24)25-17-8-3-9-18-25/h1-9,12-13,15-18,26H,10-11,14,19-22H2,(H,30,33).
What are the key properties of 3-oxo-1,1-diphenyl-N-(4-phenylbutyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
3-oxo-1,1-diphenyl-N-(4-phenylbutyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 4.80, 7 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-(4-phenylbutyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide is sourced from PubChem (CID 44560452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).