2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-8-methyl-N-nonylquinolin-4-amine

C28H37N3O2S — CID 123632899

About 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-8-methyl-N-nonylquinolin-4-amine

2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-8-methyl-N-nonylquinolin-4-amine (PubChem CID 123632899) has the molecular formula C28H37N3O2S and a molecular weight of 479.69 g/mol. Its IUPAC name is 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-8-methyl-N-nonylquinolin-4-amine.

Molecular Properties

• Compound Name: 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-8-methyl-N-nonylquinolin-4-amine
• PubChem CID: 123632899
• Molecular Formula: C28H37N3O2S
• Molecular Weight: 479.69 g/mol
• Exact Mass: 479.26
• IUPAC Name: 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-8-methyl-N-nonylquinolin-4-amine
• SMILES: CCCCCCCCCNc1cc(N2CCS(=O)(=O)c3ccccc3C2)nc2c(C)cccc12
• InChI: InChI=1S/C28H37N3O2S/c1-3-4-5-6-7-8-11-17-29-25-20-27(30-28-22(2)13-12-15-24(25)28)31-18-19-34(32,33)26-16-10-9-14-23(26)21-31/h9-10,12-16,20H,3-8,11,17-19,21H2,1-2H3,(H,29,30)
• InChIKey: INZMYWGKJCJOIM-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.69
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-8-methyl-N-nonylquinolin-4-amine?

The IUPAC name of 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-8-methyl-N-nonylquinolin-4-amine (CID 123632899) is 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-8-methyl-N-nonylquinolin-4-amine.

What is the SMILES notation for 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-8-methyl-N-nonylquinolin-4-amine?

The canonical SMILES for 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-8-methyl-N-nonylquinolin-4-amine is CCCCCCCCCNc1cc(N2CCS(=O)(=O)c3ccccc3C2)nc2c(C)cccc12.

What is the InChIKey of 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-8-methyl-N-nonylquinolin-4-amine?

The InChIKey is INZMYWGKJCJOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2S/c1-3-4-5-6-7-8-11-17-29-25-20-27(30-28-22(2)13-12-15-24(25)28)31-18-19-34(32,33)26-16-10-9-14-23(26)21-31/h9-10,12-16,20H,3-8,11,17-19,21H2,1-2H3,(H,29,30).

What are the key properties of 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-8-methyl-N-nonylquinolin-4-amine?

2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-8-methyl-N-nonylquinolin-4-amine has a molecular weight of 479.69 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-8-methyl-N-nonylquinolin-4-amine is sourced from PubChem (CID 123632899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).