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

C34H32ClFN6O5 — CID 159785417

About 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(piperidin-4-ylmethoxy)-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-(piperidin-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (PubChem CID 159785417) has the molecular formula C34H32ClFN6O5 and a molecular weight of 659.12 g/mol. Its IUPAC name is 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(piperidin-4-ylmethoxy)-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-(piperidin-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
• PubChem CID: 159785417
• Molecular Formula: C34H32ClFN6O5
• Molecular Weight: 659.12 g/mol
• Exact Mass: 658.21
• IUPAC Name: 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(piperidin-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
• SMILES: O=C(O)c1ccc(CC(=O)C2c3cccc(OCC4CCNCC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
• InChI: InChI=1S/C34H32ClFN6O5/c35-27-9-10-28(42-20-38-39-40-42)26(32(27)36)8-11-31(44)41-17-14-24-25(2-1-3-30(24)47-19-22-12-15-37-16-13-22)33(41)29(43)18-21-4-6-23(7-5-21)34(45)46/h1-11,20,22,33,37H,12-19H2,(H,45,46)/b11-8+
• InChIKey: NHWQVPOJPUECIV-DHZHZOJOSA-N
• XLogP: 4.48
• TPSA: 139.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.12
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(piperidin-4-ylmethoxy)-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-(piperidin-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (CID 159785417) is 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(piperidin-4-ylmethoxy)-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-(piperidin-4-ylmethoxy)-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-(piperidin-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is O=C(O)c1ccc(CC(=O)C2c3cccc(OCC4CCNCC4)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-(piperidin-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The InChIKey is NHWQVPOJPUECIV-DHZHZOJOSA-N. The full InChI is InChI=1S/C34H32ClFN6O5/c35-27-9-10-28(42-20-38-39-40-42)26(32(27)36)8-11-31(44)41-17-14-24-25(2-1-3-30(24)47-19-22-12-15-37-16-13-22)33(41)29(43)18-21-4-6-23(7-5-21)34(45)46/h1-11,20,22,33,37H,12-19H2,(H,45,46)/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-(piperidin-4-ylmethoxy)-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-(piperidin-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid has a molecular weight of 659.12 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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-(piperidin-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 159785417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).