4-[[2-[(E)-3-[2-fluoro-3-methyl-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C41H49FN8O8 — CID 163628047

About 4-[[2-[(E)-3-[2-fluoro-3-methyl-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-[(E)-3-[2-fluoro-3-methyl-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 163628047) has the molecular formula C41H49FN8O8 and a molecular weight of 800.89 g/mol. Its IUPAC name is 4-[[2-[(E)-3-[2-fluoro-3-methyl-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(E)-3-[2-fluoro-3-methyl-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 163628047
• Molecular Formula: C41H49FN8O8
• Molecular Weight: 800.89 g/mol
• Exact Mass: 800.37
• IUPAC Name: 4-[[2-[(E)-3-[2-fluoro-3-methyl-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: COCCOCCOCCOCCN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(C)c2F)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1
• InChI: InChI=1S/C41H49FN8O8/c1-29-6-12-36(50-28-43-45-46-50)34(38(29)42)11-13-37(51)49-15-14-32-33(39(49)40(52)44-31-9-7-30(8-10-31)41(53)54)4-3-5-35(32)48-18-16-47(17-19-48)20-21-56-24-25-58-27-26-57-23-22-55-2/h3-13,28,39H,14-27H2,1-2H3,(H,44,52)(H,53,54)/b13-11+
• InChIKey: HTRIROVOKRMTEE-ACCUITESSA-N
• XLogP: 3.40
• TPSA: 173.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.89
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(E)-3-[2-fluoro-3-methyl-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[(E)-3-[2-fluoro-3-methyl-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 163628047) is 4-[[2-[(E)-3-[2-fluoro-3-methyl-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[(E)-3-[2-fluoro-3-methyl-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[(E)-3-[2-fluoro-3-methyl-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is COCCOCCOCCOCCN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(C)c2F)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1.

What is the InChIKey of 4-[[2-[(E)-3-[2-fluoro-3-methyl-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The InChIKey is HTRIROVOKRMTEE-ACCUITESSA-N. The full InChI is InChI=1S/C41H49FN8O8/c1-29-6-12-36(50-28-43-45-46-50)34(38(29)42)11-13-37(51)49-15-14-32-33(39(49)40(52)44-31-9-7-30(8-10-31)41(53)54)4-3-5-35(32)48-18-16-47(17-19-48)20-21-56-24-25-58-27-26-57-23-22-55-2/h3-13,28,39H,14-27H2,1-2H3,(H,44,52)(H,53,54)/b13-11+.

What are the key properties of 4-[[2-[(E)-3-[2-fluoro-3-methyl-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

4-[[2-[(E)-3-[2-fluoro-3-methyl-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 800.89 g/mol, XLogP of 3.40, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(E)-3-[2-fluoro-3-methyl-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 163628047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).