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

C28H31ClN6O3 — CID 155528597

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

7-[2-(4-chlorophenyl)ethyl]-6-imino-11-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 155528597) has the molecular formula C28H31ClN6O3 and a molecular weight of 535.05 g/mol. Its IUPAC name is 7-[2-(4-chlorophenyl)ethyl]-6-imino-11-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

• Compound Name: 7-[2-(4-chlorophenyl)ethyl]-6-imino-11-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• PubChem CID: 155528597
• Molecular Formula: C28H31ClN6O3
• Molecular Weight: 535.05 g/mol
• Exact Mass: 534.21
• IUPAC Name: 7-[2-(4-chlorophenyl)ethyl]-6-imino-11-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-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)NCCCN2CCOCC2)cc2c(=O)n3cccc(C)c3nc2n1CCc1ccc(Cl)cc1
• InChI: InChI=1S/C28H31ClN6O3/c1-19-4-2-12-35-25(19)32-26-23(28(35)37)18-22(27(36)31-10-3-11-33-14-16-38-17-15-33)24(30)34(26)13-9-20-5-7-21(29)8-6-20/h2,4-8,12,18,30H,3,9-11,13-17H2,1H3,(H,31,36)/b30-24+
• InChIKey: ICBIMTDQENESCT-BGABXYSRSA-N
• XLogP: 2.79
• TPSA: 104.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.05
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 7-[2-(4-chlorophenyl)ethyl]-6-imino-11-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

The IUPAC name of 7-[2-(4-chlorophenyl)ethyl]-6-imino-11-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 155528597) is 7-[2-(4-chlorophenyl)ethyl]-6-imino-11-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-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 7-[2-(4-chlorophenyl)ethyl]-6-imino-11-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

The canonical SMILES for 7-[2-(4-chlorophenyl)ethyl]-6-imino-11-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-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)NCCCN2CCOCC2)cc2c(=O)n3cccc(C)c3nc2n1CCc1ccc(Cl)cc1.

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

The InChIKey is ICBIMTDQENESCT-BGABXYSRSA-N. The full InChI is InChI=1S/C28H31ClN6O3/c1-19-4-2-12-35-25(19)32-26-23(28(35)37)18-22(27(36)31-10-3-11-33-14-16-38-17-15-33)24(30)34(26)13-9-20-5-7-21(29)8-6-20/h2,4-8,12,18,30H,3,9-11,13-17H2,1H3,(H,31,36)/b30-24+.

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

7-[2-(4-chlorophenyl)ethyl]-6-imino-11-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 535.05 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(4-chlorophenyl)ethyl]-6-imino-11-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 155528597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).