4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid

C37H34ClFN8O5 — CID 147501827

About 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid

4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (PubChem CID 147501827) has the molecular formula C37H34ClFN8O5 and a molecular weight of 725.18 g/mol. Its IUPAC name is 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
• PubChem CID: 147501827
• Molecular Formula: C37H34ClFN8O5
• Molecular Weight: 725.18 g/mol
• Exact Mass: 724.23
• IUPAC Name: 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
• SMILES: O=C(O)c1ccc(CC(=O)C2c3cccc(-c4cnn(CCN5CCOCC5)c4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
• InChI: InChI=1S/C37H34ClFN8O5/c38-31-9-10-32(47-23-40-42-43-47)30(35(31)39)8-11-34(49)46-13-12-28-27(26-21-41-45(22-26)15-14-44-16-18-52-19-17-44)2-1-3-29(28)36(46)33(48)20-24-4-6-25(7-5-24)37(50)51/h1-11,21-23,36H,12-20H2,(H,50,51)/b11-8+
• InChIKey: FHOHWYJFSAHHOF-DHZHZOJOSA-N
• XLogP: 4.30
• TPSA: 148.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.18
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The IUPAC name of 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (CID 147501827) is 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid.

What is the SMILES notation for 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The canonical SMILES for 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is O=C(O)c1ccc(CC(=O)C2c3cccc(-c4cnn(CCN5CCOCC5)c4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.

What is the InChIKey of 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The InChIKey is FHOHWYJFSAHHOF-DHZHZOJOSA-N. The full InChI is InChI=1S/C37H34ClFN8O5/c38-31-9-10-32(47-23-40-42-43-47)30(35(31)39)8-11-34(49)46-13-12-28-27(26-21-41-45(22-26)15-14-44-16-18-52-19-17-44)2-1-3-29(28)36(46)33(48)20-24-4-6-25(7-5-24)37(50)51/h1-11,21-23,36H,12-20H2,(H,50,51)/b11-8+.

What are the key properties of 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?

4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid has a molecular weight of 725.18 g/mol, XLogP of 4.30, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 147501827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).