N-acetyl-10,12-dioxo-11-phenyl-11-azabicyclo[7.3.1]tridecane-5-carboxamide

C21H26N2O4 — CID 154954325

IUPACN-acetyl-10,12-dioxo-11-phenyl-11-azabicyclo[7.3.1]tridecane-5-carboxamide
SMILESCC(=O)NC(=O)C1CCCC2CC(CCC1)C(=O)N(c1ccccc1)C2=O
InChIInChI=1S/C21H26N2O4/c1-14(24)22-19(25)15-7-5-9-16-13-17(10-6-8-15)21(27)23(20(16)26)18-11-3-2-4-12-18/h2-4,11-12,15-17H,5-10,13H2,1H3,(H,22,24,25)
InChIKeySJJXYZLEFYWDCM-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.82
Rot. Bonds2

About N-acetyl-10,12-dioxo-11-phenyl-11-azabicyclo[7.3.1]tridecane-5-carboxamide

N-acetyl-10,12-dioxo-11-phenyl-11-azabicyclo[7.3.1]tridecane-5-carboxamide (PubChem CID 154954325) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is N-acetyl-10,12-dioxo-11-phenyl-11-azabicyclo[7.3.1]tridecane-5-carboxamide.

Molecular Properties

Compound NameN-acetyl-10,12-dioxo-11-phenyl-11-azabicyclo[7.3.1]tridecane-5-carboxamide
PubChem CID154954325
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC NameN-acetyl-10,12-dioxo-11-phenyl-11-azabicyclo[7.3.1]tridecane-5-carboxamide
SMILESCC(=O)NC(=O)C1CCCC2CC(CCC1)C(=O)N(c1ccccc1)C2=O
InChIInChI=1S/C21H26N2O4/c1-14(24)22-19(25)15-7-5-9-16-13-17(10-6-8-15)21(27)23(20(16)26)18-11-3-2-4-12-18/h2-4,11-12,15-17H,5-10,13H2,1H3,(H,22,24,25)
InChIKeySJJXYZLEFYWDCM-UHFFFAOYSA-N
XLogP2.82
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-acetyl-10,12-dioxo-11-phenyl-11-azabicyclo[7.3.1]tridecane-5-carboxamide?
The IUPAC name of N-acetyl-10,12-dioxo-11-phenyl-11-azabicyclo[7.3.1]tridecane-5-carboxamide (CID 154954325) is N-acetyl-10,12-dioxo-11-phenyl-11-azabicyclo[7.3.1]tridecane-5-carboxamide.
What is the SMILES notation for N-acetyl-10,12-dioxo-11-phenyl-11-azabicyclo[7.3.1]tridecane-5-carboxamide?
The canonical SMILES for N-acetyl-10,12-dioxo-11-phenyl-11-azabicyclo[7.3.1]tridecane-5-carboxamide is CC(=O)NC(=O)C1CCCC2CC(CCC1)C(=O)N(c1ccccc1)C2=O.
What is the InChIKey of N-acetyl-10,12-dioxo-11-phenyl-11-azabicyclo[7.3.1]tridecane-5-carboxamide?
The InChIKey is SJJXYZLEFYWDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-14(24)22-19(25)15-7-5-9-16-13-17(10-6-8-15)21(27)23(20(16)26)18-11-3-2-4-12-18/h2-4,11-12,15-17H,5-10,13H2,1H3,(H,22,24,25).
What are the key properties of N-acetyl-10,12-dioxo-11-phenyl-11-azabicyclo[7.3.1]tridecane-5-carboxamide?
N-acetyl-10,12-dioxo-11-phenyl-11-azabicyclo[7.3.1]tridecane-5-carboxamide has a molecular weight of 370.45 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-10,12-dioxo-11-phenyl-11-azabicyclo[7.3.1]tridecane-5-carboxamide is sourced from PubChem (CID 154954325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).