N-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-N-[2-(1-oxoisoquinolin-2-yl)ethyl]methanesulfonamide;methane

C30H40N4O6S — CID 143851221

About N-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-N-[2-(1-oxoisoquinolin-2-yl)ethyl]methanesulfonamide;methane

N-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-N-[2-(1-oxoisoquinolin-2-yl)ethyl]methanesulfonamide;methane (PubChem CID 143851221) has the molecular formula C30H40N4O6S and a molecular weight of 584.74 g/mol. Its IUPAC name is N-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-N-[2-(1-oxoisoquinolin-2-yl)ethyl]methanesulfonamide;methane.

Molecular Properties

• Compound Name: N-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-N-[2-(1-oxoisoquinolin-2-yl)ethyl]methanesulfonamide;methane
• PubChem CID: 143851221
• Molecular Formula: C30H40N4O6S
• Molecular Weight: 584.74 g/mol
• Exact Mass: 584.27
• IUPAC Name: N-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-N-[2-(1-oxoisoquinolin-2-yl)ethyl]methanesulfonamide;methane
• SMILES: C.CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4ccccc4c3=O)S(C)(=O)=O)ccc21
• InChI: InChI=1S/C29H36N4O6S.CH4/c1-6-33-24-13-12-22(20-25(24)30(4)27(35)29(2,3)28(33)36)39-19-9-15-32(40(5,37)38)18-17-31-16-14-21-10-7-8-11-23(21)26(31)34;/h7-8,10-14,16,20H,6,9,15,17-19H2,1-5H3;1H4
• InChIKey: UFCIPQPFTHTVOW-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 109.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.74
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-N-[2-(1-oxoisoquinolin-2-yl)ethyl]methanesulfonamide;methane?

The IUPAC name of N-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-N-[2-(1-oxoisoquinolin-2-yl)ethyl]methanesulfonamide;methane (CID 143851221) is N-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-N-[2-(1-oxoisoquinolin-2-yl)ethyl]methanesulfonamide;methane.

What is the SMILES notation for N-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-N-[2-(1-oxoisoquinolin-2-yl)ethyl]methanesulfonamide;methane?

The canonical SMILES for N-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-N-[2-(1-oxoisoquinolin-2-yl)ethyl]methanesulfonamide;methane is C.CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4ccccc4c3=O)S(C)(=O)=O)ccc21.

What is the InChIKey of N-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-N-[2-(1-oxoisoquinolin-2-yl)ethyl]methanesulfonamide;methane?

The InChIKey is UFCIPQPFTHTVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O6S.CH4/c1-6-33-24-13-12-22(20-25(24)30(4)27(35)29(2,3)28(33)36)39-19-9-15-32(40(5,37)38)18-17-31-16-14-21-10-7-8-11-23(21)26(31)34;/h7-8,10-14,16,20H,6,9,15,17-19H2,1-5H3;1H4.

What are the key properties of N-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-N-[2-(1-oxoisoquinolin-2-yl)ethyl]methanesulfonamide;methane?

N-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-N-[2-(1-oxoisoquinolin-2-yl)ethyl]methanesulfonamide;methane has a molecular weight of 584.74 g/mol, XLogP of 3.72, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-N-[2-(1-oxoisoquinolin-2-yl)ethyl]methanesulfonamide;methane is sourced from PubChem (CID 143851221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).