18-(5-bromo-6-methoxyisoquinolin-1-yl)oxy-N-cyclopropylsulfonyl-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C30H36BrN5O7S — CID 67387468

About 18-(5-bromo-6-methoxyisoquinolin-1-yl)oxy-N-cyclopropylsulfonyl-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

18-(5-bromo-6-methoxyisoquinolin-1-yl)oxy-N-cyclopropylsulfonyl-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 67387468) has the molecular formula C30H36BrN5O7S and a molecular weight of 690.62 g/mol. Its IUPAC name is 18-(5-bromo-6-methoxyisoquinolin-1-yl)oxy-N-cyclopropylsulfonyl-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: 18-(5-bromo-6-methoxyisoquinolin-1-yl)oxy-N-cyclopropylsulfonyl-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 67387468
• Molecular Formula: C30H36BrN5O7S
• Molecular Weight: 690.62 g/mol
• Exact Mass: 689.15
• IUPAC Name: 18-(5-bromo-6-methoxyisoquinolin-1-yl)oxy-N-cyclopropylsulfonyl-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCCCCNC(=O)N4C3)nccc2c1Br
• InChI: InChI=1S/C30H36BrN5O7S/c1-42-24-11-10-22-21(25(24)31)12-14-32-27(22)43-19-15-23-26(37)34-30(28(38)35-44(40,41)20-8-9-20)16-18(30)7-5-3-2-4-6-13-33-29(39)36(23)17-19/h5,7,10-12,14,18-20,23H,2-4,6,8-9,13,15-17H2,1H3,(H,33,39)(H,34,37)(H,35,38)
• InChIKey: ZNZJEWHLDQVJRU-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 156.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.62
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-(5-bromo-6-methoxyisoquinolin-1-yl)oxy-N-cyclopropylsulfonyl-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of 18-(5-bromo-6-methoxyisoquinolin-1-yl)oxy-N-cyclopropylsulfonyl-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 67387468) is 18-(5-bromo-6-methoxyisoquinolin-1-yl)oxy-N-cyclopropylsulfonyl-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for 18-(5-bromo-6-methoxyisoquinolin-1-yl)oxy-N-cyclopropylsulfonyl-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for 18-(5-bromo-6-methoxyisoquinolin-1-yl)oxy-N-cyclopropylsulfonyl-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCCCCNC(=O)N4C3)nccc2c1Br.

What is the InChIKey of 18-(5-bromo-6-methoxyisoquinolin-1-yl)oxy-N-cyclopropylsulfonyl-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is ZNZJEWHLDQVJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36BrN5O7S/c1-42-24-11-10-22-21(25(24)31)12-14-32-27(22)43-19-15-23-26(37)34-30(28(38)35-44(40,41)20-8-9-20)16-18(30)7-5-3-2-4-6-13-33-29(39)36(23)17-19/h5,7,10-12,14,18-20,23H,2-4,6,8-9,13,15-17H2,1H3,(H,33,39)(H,34,37)(H,35,38).

What are the key properties of 18-(5-bromo-6-methoxyisoquinolin-1-yl)oxy-N-cyclopropylsulfonyl-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

18-(5-bromo-6-methoxyisoquinolin-1-yl)oxy-N-cyclopropylsulfonyl-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 690.62 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(5-bromo-6-methoxyisoquinolin-1-yl)oxy-N-cyclopropylsulfonyl-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 67387468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).