7-bromo-2-[2-[tert-butyl-[7-(1,3-thiazol-4-yl)hept-6-ynyl]amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C27H32BrN3O5S — CID 66919686

About 7-bromo-2-[2-[tert-butyl-[7-(1,3-thiazol-4-yl)hept-6-ynyl]amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

7-bromo-2-[2-[tert-butyl-[7-(1,3-thiazol-4-yl)hept-6-ynyl]amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 66919686) has the molecular formula C27H32BrN3O5S and a molecular weight of 590.54 g/mol. Its IUPAC name is 7-bromo-2-[2-[tert-butyl-[7-(1,3-thiazol-4-yl)hept-6-ynyl]amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

• Compound Name: 7-bromo-2-[2-[tert-butyl-[7-(1,3-thiazol-4-yl)hept-6-ynyl]amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• PubChem CID: 66919686
• Molecular Formula: C27H32BrN3O5S
• Molecular Weight: 590.54 g/mol
• Exact Mass: 589.12
• IUPAC Name: 7-bromo-2-[2-[tert-butyl-[7-(1,3-thiazol-4-yl)hept-6-ynyl]amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• SMILES: COc1cc2c(cc1Br)C(C(=O)O)N(C(=O)C(=O)N(CCCCCC#Cc1cscn1)C(C)(C)C)CC2
• InChI: InChI=1S/C27H32BrN3O5S/c1-27(2,3)31(12-9-7-5-6-8-10-19-16-37-17-29-19)25(33)24(32)30-13-11-18-14-22(36-4)21(28)15-20(18)23(30)26(34)35/h14-17,23H,5-7,9,11-13H2,1-4H3,(H,34,35)
• InChIKey: ZWMZBCCGWOIQDN-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.54
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[2-[tert-butyl-[7-(1,3-thiazol-4-yl)hept-6-ynyl]amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

The IUPAC name of 7-bromo-2-[2-[tert-butyl-[7-(1,3-thiazol-4-yl)hept-6-ynyl]amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 66919686) is 7-bromo-2-[2-[tert-butyl-[7-(1,3-thiazol-4-yl)hept-6-ynyl]amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

What is the SMILES notation for 7-bromo-2-[2-[tert-butyl-[7-(1,3-thiazol-4-yl)hept-6-ynyl]amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

The canonical SMILES for 7-bromo-2-[2-[tert-butyl-[7-(1,3-thiazol-4-yl)hept-6-ynyl]amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is COc1cc2c(cc1Br)C(C(=O)O)N(C(=O)C(=O)N(CCCCCC#Cc1cscn1)C(C)(C)C)CC2.

What is the InChIKey of 7-bromo-2-[2-[tert-butyl-[7-(1,3-thiazol-4-yl)hept-6-ynyl]amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

The InChIKey is ZWMZBCCGWOIQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN3O5S/c1-27(2,3)31(12-9-7-5-6-8-10-19-16-37-17-29-19)25(33)24(32)30-13-11-18-14-22(36-4)21(28)15-20(18)23(30)26(34)35/h14-17,23H,5-7,9,11-13H2,1-4H3,(H,34,35).

What are the key properties of 7-bromo-2-[2-[tert-butyl-[7-(1,3-thiazol-4-yl)hept-6-ynyl]amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

7-bromo-2-[2-[tert-butyl-[7-(1,3-thiazol-4-yl)hept-6-ynyl]amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 590.54 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-2-[2-[tert-butyl-[7-(1,3-thiazol-4-yl)hept-6-ynyl]amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 66919686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).