9-[(2-bromoacetyl)amino]-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide

C24H27BrN4O3S — CID 59626585

About 9-[(2-bromoacetyl)amino]-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide

9-[(2-bromoacetyl)amino]-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide (PubChem CID 59626585) has the molecular formula C24H27BrN4O3S and a molecular weight of 531.48 g/mol. Its IUPAC name is 9-[(2-bromoacetyl)amino]-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 9-[(2-bromoacetyl)amino]-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide
• PubChem CID: 59626585
• Molecular Formula: C24H27BrN4O3S
• Molecular Weight: 531.48 g/mol
• Exact Mass: 530.10
• IUPAC Name: 9-[(2-bromoacetyl)amino]-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide
• SMILES: COc1cc2c(cc1NC(=O)CBr)-c1c(-c3cccs3)nc(C(=O)N(C)C(C)(C)C)n1CC2
• InChI: InChI=1S/C24H27BrN4O3S/c1-24(2,3)28(4)23(31)22-27-20(18-7-6-10-33-18)21-15-12-16(26-19(30)13-25)17(32-5)11-14(15)8-9-29(21)22/h6-7,10-12H,8-9,13H2,1-5H3,(H,26,30)
• InChIKey: JURNCMZWHCVZHW-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.48
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(2-bromoacetyl)amino]-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide?

The IUPAC name of 9-[(2-bromoacetyl)amino]-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide (CID 59626585) is 9-[(2-bromoacetyl)amino]-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide.

What is the SMILES notation for 9-[(2-bromoacetyl)amino]-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide?

The canonical SMILES for 9-[(2-bromoacetyl)amino]-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide is COc1cc2c(cc1NC(=O)CBr)-c1c(-c3cccs3)nc(C(=O)N(C)C(C)(C)C)n1CC2.

What is the InChIKey of 9-[(2-bromoacetyl)amino]-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide?

The InChIKey is JURNCMZWHCVZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4O3S/c1-24(2,3)28(4)23(31)22-27-20(18-7-6-10-33-18)21-15-12-16(26-19(30)13-25)17(32-5)11-14(15)8-9-29(21)22/h6-7,10-12H,8-9,13H2,1-5H3,(H,26,30).

What are the key properties of 9-[(2-bromoacetyl)amino]-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide?

9-[(2-bromoacetyl)amino]-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide has a molecular weight of 531.48 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2-bromoacetyl)amino]-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide is sourced from PubChem (CID 59626585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).