6-imino-13-methyl-2-oxo-N-[(1S)-1-phenylethyl]-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

C24H25N5O2 — CID 1080206

About 6-imino-13-methyl-2-oxo-N-[(1S)-1-phenylethyl]-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

6-imino-13-methyl-2-oxo-N-[(1S)-1-phenylethyl]-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 1080206) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 6-imino-13-methyl-2-oxo-N-[(1S)-1-phenylethyl]-7-propan-2-yl-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-2-oxo-N-[(1S)-1-phenylethyl]-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• PubChem CID: 1080206
• Molecular Formula: C24H25N5O2
• Molecular Weight: 415.50 g/mol
• Exact Mass: 415.20
• IUPAC Name: 6-imino-13-methyl-2-oxo-N-[(1S)-1-phenylethyl]-7-propan-2-yl-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)N[C@@H](C)c2ccccc2)cc2c(=O)n3cc(C)ccc3nc2n1C(C)C
• InChI: InChI=1S/C24H25N5O2/c1-14(2)29-21(25)18(23(30)26-16(4)17-8-6-5-7-9-17)12-19-22(29)27-20-11-10-15(3)13-28(20)24(19)31/h5-14,16,25H,1-4H3,(H,26,30)/b25-21+/t16-/m0/s1
• InChIKey: WGJKMGKBCYGLKW-WDGPBFJASA-N
• XLogP: 3.51
• TPSA: 92.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.50
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-imino-13-methyl-2-oxo-N-[(1S)-1-phenylethyl]-7-propan-2-yl-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-2-oxo-N-[(1S)-1-phenylethyl]-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 1080206) is 6-imino-13-methyl-2-oxo-N-[(1S)-1-phenylethyl]-7-propan-2-yl-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-2-oxo-N-[(1S)-1-phenylethyl]-7-propan-2-yl-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-2-oxo-N-[(1S)-1-phenylethyl]-7-propan-2-yl-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)N[C@@H](C)c2ccccc2)cc2c(=O)n3cc(C)ccc3nc2n1C(C)C.

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

The InChIKey is WGJKMGKBCYGLKW-WDGPBFJASA-N. The full InChI is InChI=1S/C24H25N5O2/c1-14(2)29-21(25)18(23(30)26-16(4)17-8-6-5-7-9-17)12-19-22(29)27-20-11-10-15(3)13-28(20)24(19)31/h5-14,16,25H,1-4H3,(H,26,30)/b25-21+/t16-/m0/s1.

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

6-imino-13-methyl-2-oxo-N-[(1S)-1-phenylethyl]-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 415.50 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-imino-13-methyl-2-oxo-N-[(1S)-1-phenylethyl]-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 1080206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).