7-bromo-2-[2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C27H31BrN2O6S — CID 58124883

About 7-bromo-2-[2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

7-bromo-2-[2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 58124883) has the molecular formula C27H31BrN2O6S and a molecular weight of 591.52 g/mol. Its IUPAC name is 7-bromo-2-[2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

• Compound Name: 7-bromo-2-[2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• PubChem CID: 58124883
• Molecular Formula: C27H31BrN2O6S
• Molecular Weight: 591.52 g/mol
• Exact Mass: 590.11
• IUPAC Name: 7-bromo-2-[2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]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(CCCOCC#Cc1cccs1)C(C)(C)C)CC2
• InChI: InChI=1S/C27H31BrN2O6S/c1-27(2,3)30(11-7-14-36-13-5-8-19-9-6-15-37-19)25(32)24(31)29-12-10-18-16-22(35-4)21(28)17-20(18)23(29)26(33)34/h6,9,15-17,23H,7,10-14H2,1-4H3,(H,33,34)
• InChIKey: WCNGUADKZGQKQO-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 96.38 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	591.52
LogP ≤ 5	4.12
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-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

The IUPAC name of 7-bromo-2-[2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 58124883) is 7-bromo-2-[2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]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-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

The canonical SMILES for 7-bromo-2-[2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]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(CCCOCC#Cc1cccs1)C(C)(C)C)CC2.

What is the InChIKey of 7-bromo-2-[2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

The InChIKey is WCNGUADKZGQKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN2O6S/c1-27(2,3)30(11-7-14-36-13-5-8-19-9-6-15-37-19)25(32)24(31)29-12-10-18-16-22(35-4)21(28)17-20(18)23(29)26(33)34/h6,9,15-17,23H,7,10-14H2,1-4H3,(H,33,34).

What are the key properties of 7-bromo-2-[2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

7-bromo-2-[2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 591.52 g/mol, XLogP of 4.12, 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-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 58124883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).