methyl 7-bromo-2-[2-[4-[(2,3-dioxoindol-1-yl)methyl]triazol-1-yl]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate

C30H24BrN5O5 — CID 167971137

About methyl 7-bromo-2-[2-[4-[(2,3-dioxoindol-1-yl)methyl]triazol-1-yl]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate

methyl 7-bromo-2-[2-[4-[(2,3-dioxoindol-1-yl)methyl]triazol-1-yl]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate (PubChem CID 167971137) has the molecular formula C30H24BrN5O5 and a molecular weight of 614.46 g/mol. Its IUPAC name is methyl 7-bromo-2-[2-[4-[(2,3-dioxoindol-1-yl)methyl]triazol-1-yl]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate.

Molecular Properties

• Compound Name: methyl 7-bromo-2-[2-[4-[(2,3-dioxoindol-1-yl)methyl]triazol-1-yl]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
• PubChem CID: 167971137
• Molecular Formula: C30H24BrN5O5
• Molecular Weight: 614.46 g/mol
• Exact Mass: 613.10
• IUPAC Name: methyl 7-bromo-2-[2-[4-[(2,3-dioxoindol-1-yl)methyl]triazol-1-yl]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
• SMILES: COC(=O)C1c2cc(Br)ccc2CCN1C(=O)c1ccc(C)cc1-n1cc(CN2C(=O)C(=O)c3ccccc32)nn1
• InChI: InChI=1S/C30H24BrN5O5/c1-17-7-10-22(28(38)34-12-11-18-8-9-19(31)14-23(18)26(34)30(40)41-2)25(13-17)36-16-20(32-33-36)15-35-24-6-4-3-5-21(24)27(37)29(35)39/h3-10,13-14,16,26H,11-12,15H2,1-2H3
• InChIKey: HGUARLSNWGLHQQ-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 114.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.46
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-2-[2-[4-[(2,3-dioxoindol-1-yl)methyl]triazol-1-yl]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate?

The IUPAC name of methyl 7-bromo-2-[2-[4-[(2,3-dioxoindol-1-yl)methyl]triazol-1-yl]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate (CID 167971137) is methyl 7-bromo-2-[2-[4-[(2,3-dioxoindol-1-yl)methyl]triazol-1-yl]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate.

What is the SMILES notation for methyl 7-bromo-2-[2-[4-[(2,3-dioxoindol-1-yl)methyl]triazol-1-yl]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate?

The canonical SMILES for methyl 7-bromo-2-[2-[4-[(2,3-dioxoindol-1-yl)methyl]triazol-1-yl]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate is COC(=O)C1c2cc(Br)ccc2CCN1C(=O)c1ccc(C)cc1-n1cc(CN2C(=O)C(=O)c3ccccc32)nn1.

What is the InChIKey of methyl 7-bromo-2-[2-[4-[(2,3-dioxoindol-1-yl)methyl]triazol-1-yl]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate?

The InChIKey is HGUARLSNWGLHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24BrN5O5/c1-17-7-10-22(28(38)34-12-11-18-8-9-19(31)14-23(18)26(34)30(40)41-2)25(13-17)36-16-20(32-33-36)15-35-24-6-4-3-5-21(24)27(37)29(35)39/h3-10,13-14,16,26H,11-12,15H2,1-2H3.

What are the key properties of methyl 7-bromo-2-[2-[4-[(2,3-dioxoindol-1-yl)methyl]triazol-1-yl]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate?

methyl 7-bromo-2-[2-[4-[(2,3-dioxoindol-1-yl)methyl]triazol-1-yl]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate has a molecular weight of 614.46 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-bromo-2-[2-[4-[(2,3-dioxoindol-1-yl)methyl]triazol-1-yl]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate is sourced from PubChem (CID 167971137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).