(1S,10R)-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide

C20H24N4O2 — CID 137256777

IUPAC(1S,10R)-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide
SMILESCc1ccc(CNC(=O)N2[C@@H]3CC[C@H]2Cc2nc(C)[nH]c(=O)c2C3)cc1
InChIInChI=1S/C20H24N4O2/c1-12-3-5-14(6-4-12)11-21-20(26)24-15-7-8-16(24)10-18-17(9-15)19(25)23-13(2)22-18/h3-6,15-16H,7-11H2,1-2H3,(H,21,26)(H,22,23,25)/t15-,16+/m1/s1
InChIKeyKZDPDRGJICDXQZ-CVEARBPZSA-N
MW352.44 g/mol
LogP2.23
Rot. Bonds2

About (1S,10R)-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide

(1S,10R)-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide (PubChem CID 137256777) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is (1S,10R)-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide.

Molecular Properties

Compound Name(1S,10R)-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide
PubChem CID137256777
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name(1S,10R)-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide
SMILESCc1ccc(CNC(=O)N2[C@@H]3CC[C@H]2Cc2nc(C)[nH]c(=O)c2C3)cc1
InChIInChI=1S/C20H24N4O2/c1-12-3-5-14(6-4-12)11-21-20(26)24-15-7-8-16(24)10-18-17(9-15)19(25)23-13(2)22-18/h3-6,15-16H,7-11H2,1-2H3,(H,21,26)(H,22,23,25)/t15-,16+/m1/s1
InChIKeyKZDPDRGJICDXQZ-CVEARBPZSA-N
XLogP2.23
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,10R)-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide 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 (1S,10R)-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide?
The IUPAC name of (1S,10R)-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide (CID 137256777) is (1S,10R)-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide.
What is the SMILES notation for (1S,10R)-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide?
The canonical SMILES for (1S,10R)-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide is Cc1ccc(CNC(=O)N2[C@@H]3CC[C@H]2Cc2nc(C)[nH]c(=O)c2C3)cc1.
What is the InChIKey of (1S,10R)-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide?
The InChIKey is KZDPDRGJICDXQZ-CVEARBPZSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-12-3-5-14(6-4-12)11-21-20(26)24-15-7-8-16(24)10-18-17(9-15)19(25)23-13(2)22-18/h3-6,15-16H,7-11H2,1-2H3,(H,21,26)(H,22,23,25)/t15-,16+/m1/s1.
What are the key properties of (1S,10R)-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide?
(1S,10R)-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide has a molecular weight of 352.44 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide is sourced from PubChem (CID 137256777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).