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

C29H35N5O2 — CID 18822601

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

6-imino-11-methyl-N-octyl-2-oxo-7-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 18822601) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 6-imino-11-methyl-N-octyl-2-oxo-7-(1-phenylethyl)-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-11-methyl-N-octyl-2-oxo-7-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• PubChem CID: 18822601
• Molecular Formula: C29H35N5O2
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.28
• IUPAC Name: 6-imino-11-methyl-N-octyl-2-oxo-7-(1-phenylethyl)-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)NCCCCCCCC)cc2c(=O)n3cccc(C)c3nc2n1C(C)c1ccccc1
• InChI: InChI=1S/C29H35N5O2/c1-4-5-6-7-8-12-17-31-28(35)23-19-24-27(32-26-20(2)14-13-18-33(26)29(24)36)34(25(23)30)21(3)22-15-10-9-11-16-22/h9-11,13-16,18-19,21,30H,4-8,12,17H2,1-3H3,(H,31,35)/b30-25+
• InChIKey: OEEKMFXRAQXESM-QCWLDUFUSA-N
• XLogP: 5.14
• TPSA: 92.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-imino-11-methyl-N-octyl-2-oxo-7-(1-phenylethyl)-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-11-methyl-N-octyl-2-oxo-7-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 18822601) is 6-imino-11-methyl-N-octyl-2-oxo-7-(1-phenylethyl)-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-11-methyl-N-octyl-2-oxo-7-(1-phenylethyl)-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-11-methyl-N-octyl-2-oxo-7-(1-phenylethyl)-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)NCCCCCCCC)cc2c(=O)n3cccc(C)c3nc2n1C(C)c1ccccc1.

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

The InChIKey is OEEKMFXRAQXESM-QCWLDUFUSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-4-5-6-7-8-12-17-31-28(35)23-19-24-27(32-26-20(2)14-13-18-33(26)29(24)36)34(25(23)30)21(3)22-15-10-9-11-16-22/h9-11,13-16,18-19,21,30H,4-8,12,17H2,1-3H3,(H,31,35)/b30-25+.

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

6-imino-11-methyl-N-octyl-2-oxo-7-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 485.63 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-imino-11-methyl-N-octyl-2-oxo-7-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 18822601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).