6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

C24H23N5O2 — CID 3364807

About 6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 3364807) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

• Compound Name: 6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• PubChem CID: 3364807
• Molecular Formula: C24H23N5O2
• Molecular Weight: 413.48 g/mol
• Exact Mass: 413.19
• IUPAC Name: 6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• SMILES: [H]/N=c1\c(C(=O)NCC=C)cc2c(=O)n3cc(C)ccc3nc2n1Cc1ccc(C)cc1
• InChI: InChI=1S/C24H23N5O2/c1-4-11-26-23(30)18-12-19-22(27-20-10-7-16(3)13-28(20)24(19)31)29(21(18)25)14-17-8-5-15(2)6-9-17/h4-10,12-13,25H,1,11,14H2,2-3H3,(H,26,30)/b25-21+
• InChIKey: HTPOXBATEXDOPD-NJNXFGOHSA-N
• XLogP: 2.71
• TPSA: 92.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.48
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

The IUPAC name of 6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 3364807) is 6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

What is the SMILES notation for 6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

The canonical SMILES for 6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is [H]/N=c1\c(C(=O)NCC=C)cc2c(=O)n3cc(C)ccc3nc2n1Cc1ccc(C)cc1.

What is the InChIKey of 6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

The InChIKey is HTPOXBATEXDOPD-NJNXFGOHSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-4-11-26-23(30)18-12-19-22(27-20-10-7-16(3)13-28(20)24(19)31)29(21(18)25)14-17-8-5-15(2)6-9-17/h4-10,12-13,25H,1,11,14H2,2-3H3,(H,26,30)/b25-21+.

What are the key properties of 6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 3364807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).