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

C34H32ClFN6O4 — CID 159731588

About 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpiperidin-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-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (PubChem CID 159731588) has the molecular formula C34H32ClFN6O4 and a molecular weight of 643.12 g/mol. Its IUPAC name is 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpiperidin-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-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
• PubChem CID: 159731588
• Molecular Formula: C34H32ClFN6O4
• Molecular Weight: 643.12 g/mol
• Exact Mass: 642.22
• IUPAC Name: 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
• SMILES: CN1CCC(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Cc2ccc(C(=O)O)cc2)CC1
• InChI: InChI=1S/C34H32ClFN6O4/c1-40-16-13-22(14-17-40)24-3-2-4-26-25(24)15-18-41(33(26)30(43)19-21-5-7-23(8-6-21)34(45)46)31(44)12-9-27-29(42-20-37-38-39-42)11-10-28(35)32(27)36/h2-12,20,22,33H,13-19H2,1H3,(H,45,46)/b12-9+
• InChIKey: NBHLKAURCIPEDY-FMIVXFBMSA-N
• XLogP: 4.91
• TPSA: 121.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.12
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-methylpiperidin-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-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (CID 159731588) is 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpiperidin-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-methylpiperidin-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-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is CN1CCC(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Cc2ccc(C(=O)O)cc2)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-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The InChIKey is NBHLKAURCIPEDY-FMIVXFBMSA-N. The full InChI is InChI=1S/C34H32ClFN6O4/c1-40-16-13-22(14-17-40)24-3-2-4-26-25(24)15-18-41(33(26)30(43)19-21-5-7-23(8-6-21)34(45)46)31(44)12-9-27-29(42-20-37-38-39-42)11-10-28(35)32(27)36/h2-12,20,22,33H,13-19H2,1H3,(H,45,46)/b12-9+.

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-methylpiperidin-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-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid has a molecular weight of 643.12 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 159731588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).