N-[2-[acetyl(prop-2-enyl)amino]ethyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide

C26H30N4O4 — CID 23121882

IUPACN-[2-[acetyl(prop-2-enyl)amino]ethyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
SMILESC=CCN(CCNC(=O)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1)C(C)=O
InChIInChI=1S/C26H30N4O4/c1-3-15-28(20(2)31)16-14-27-24(32)29-17-18-30-23(19-29)26(34-25(30)33,21-10-6-4-7-11-21)22-12-8-5-9-13-22/h3-13,23H,1,14-19H2,2H3,(H,27,32)
InChIKeyDCQHOCKXMJKVLP-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.81
Rot. Bonds7

About N-[2-[acetyl(prop-2-enyl)amino]ethyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide

N-[2-[acetyl(prop-2-enyl)amino]ethyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide (PubChem CID 23121882) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-[2-[acetyl(prop-2-enyl)amino]ethyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[2-[acetyl(prop-2-enyl)amino]ethyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
PubChem CID23121882
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC NameN-[2-[acetyl(prop-2-enyl)amino]ethyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
SMILESC=CCN(CCNC(=O)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1)C(C)=O
InChIInChI=1S/C26H30N4O4/c1-3-15-28(20(2)31)16-14-27-24(32)29-17-18-30-23(19-29)26(34-25(30)33,21-10-6-4-7-11-21)22-12-8-5-9-13-22/h3-13,23H,1,14-19H2,2H3,(H,27,32)
InChIKeyDCQHOCKXMJKVLP-UHFFFAOYSA-N
XLogP2.81
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[acetyl(prop-2-enyl)amino]ethyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The IUPAC name of N-[2-[acetyl(prop-2-enyl)amino]ethyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide (CID 23121882) is N-[2-[acetyl(prop-2-enyl)amino]ethyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide.
What is the SMILES notation for N-[2-[acetyl(prop-2-enyl)amino]ethyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The canonical SMILES for N-[2-[acetyl(prop-2-enyl)amino]ethyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide is C=CCN(CCNC(=O)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1)C(C)=O.
What is the InChIKey of N-[2-[acetyl(prop-2-enyl)amino]ethyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The InChIKey is DCQHOCKXMJKVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-3-15-28(20(2)31)16-14-27-24(32)29-17-18-30-23(19-29)26(34-25(30)33,21-10-6-4-7-11-21)22-12-8-5-9-13-22/h3-13,23H,1,14-19H2,2H3,(H,27,32).
What are the key properties of N-[2-[acetyl(prop-2-enyl)amino]ethyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
N-[2-[acetyl(prop-2-enyl)amino]ethyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[acetyl(prop-2-enyl)amino]ethyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide is sourced from PubChem (CID 23121882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).