4-[[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-isoquinoline-1-carbonyl]amino]benzoic acid

C36H33ClFN9O5 — CID 90411058

About 4-[[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-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[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-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 90411058) has the molecular formula C36H33ClFN9O5 and a molecular weight of 726.17 g/mol. Its IUPAC name is 4-[[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-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[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-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 90411058
• Molecular Formula: C36H33ClFN9O5
• Molecular Weight: 726.17 g/mol
• Exact Mass: 725.23
• IUPAC Name: 4-[[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-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: O=C(O)c1ccc(NC(=O)C2c3cccc(-c4cnn(CCN5CCOCC5)c4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
• InChI: InChI=1S/C36H33ClFN9O5/c37-30-9-10-31(47-22-39-42-43-47)29(33(30)38)8-11-32(48)46-13-12-27-26(24-20-40-45(21-24)15-14-44-16-18-52-19-17-44)2-1-3-28(27)34(46)35(49)41-25-6-4-23(5-7-25)36(50)51/h1-11,20-22,34H,12-19H2,(H,41,49)(H,50,51)/b11-8+
• InChIKey: DSEUNSDFISRQTJ-DHZHZOJOSA-N
• XLogP: 4.13
• TPSA: 160.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.17
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
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-[(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-isoquinoline-1-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[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-isoquinoline-1-carbonyl]amino]benzoic acid (CID 90411058) is 4-[[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-isoquinoline-1-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[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-isoquinoline-1-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[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-isoquinoline-1-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C2c3cccc(-c4cnn(CCN5CCOCC5)c4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.

What is the InChIKey of 4-[[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-isoquinoline-1-carbonyl]amino]benzoic acid?

The InChIKey is DSEUNSDFISRQTJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C36H33ClFN9O5/c37-30-9-10-31(47-22-39-42-43-47)29(33(30)38)8-11-32(48)46-13-12-27-26(24-20-40-45(21-24)15-14-44-16-18-52-19-17-44)2-1-3-28(27)34(46)35(49)41-25-6-4-23(5-7-25)36(50)51/h1-11,20-22,34H,12-19H2,(H,41,49)(H,50,51)/b11-8+.

What are the key properties of 4-[[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-isoquinoline-1-carbonyl]amino]benzoic acid?

4-[[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-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 726.17 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[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-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 90411058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).