N-(4-methylphenyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide

C23H21N5O2 — CID 50754030

IUPACN-(4-methylphenyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2c3c(c(=O)n4nc(-c5ccccc5)nc24)CCC3)cc1
InChIInChI=1S/C23H21N5O2/c1-15-10-12-17(13-11-15)24-20(29)14-27-19-9-5-8-18(19)22(30)28-23(27)25-21(26-28)16-6-3-2-4-7-16/h2-4,6-7,10-13H,5,8-9,14H2,1H3,(H,24,29)
InChIKeyVWSAJQVCDIOPAU-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.99
Rot. Bonds4

About N-(4-methylphenyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide

N-(4-methylphenyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide (PubChem CID 50754030) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide
PubChem CID50754030
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC NameN-(4-methylphenyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2c3c(c(=O)n4nc(-c5ccccc5)nc24)CCC3)cc1
InChIInChI=1S/C23H21N5O2/c1-15-10-12-17(13-11-15)24-20(29)14-27-19-9-5-8-18(19)22(30)28-23(27)25-21(26-28)16-6-3-2-4-7-16/h2-4,6-7,10-13H,5,8-9,14H2,1H3,(H,24,29)
InChIKeyVWSAJQVCDIOPAU-UHFFFAOYSA-N
XLogP2.99
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(4-methylphenyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide?
The IUPAC name of N-(4-methylphenyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide (CID 50754030) is N-(4-methylphenyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide?
The canonical SMILES for N-(4-methylphenyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide is Cc1ccc(NC(=O)Cn2c3c(c(=O)n4nc(-c5ccccc5)nc24)CCC3)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide?
The InChIKey is VWSAJQVCDIOPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-15-10-12-17(13-11-15)24-20(29)14-27-19-9-5-8-18(19)22(30)28-23(27)25-21(26-28)16-6-3-2-4-7-16/h2-4,6-7,10-13H,5,8-9,14H2,1H3,(H,24,29).
What are the key properties of N-(4-methylphenyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide?
N-(4-methylphenyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide has a molecular weight of 399.45 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide is sourced from PubChem (CID 50754030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).