4-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-piperazin-1-yl-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid

C34H33ClFN7O4 — CID 148701421

About 4-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-piperazin-1-yl-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid

4-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-piperazin-1-yl-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid (PubChem CID 148701421) has the molecular formula C34H33ClFN7O4 and a molecular weight of 658.13 g/mol. Its IUPAC name is 4-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-piperazin-1-yl-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-piperazin-1-yl-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid
• PubChem CID: 148701421
• Molecular Formula: C34H33ClFN7O4
• Molecular Weight: 658.13 g/mol
• Exact Mass: 657.23
• IUPAC Name: 4-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-piperazin-1-yl-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid
• SMILES: CC1(C)Cc2c(cccc2N2CCNCC2)[C@H](C(=O)Cc2ccc(C(=O)O)cc2)N1C(=O)/C=C/c1c(-n2cnnn2)ccc(Cl)c1F
• InChI: InChI=1S/C34H33ClFN7O4/c1-34(2)19-25-23(4-3-5-27(25)41-16-14-37-15-17-41)32(29(44)18-21-6-8-22(9-7-21)33(46)47)43(34)30(45)13-10-24-28(42-20-38-39-40-42)12-11-26(35)31(24)36/h3-13,20,32,37H,14-19H2,1-2H3,(H,46,47)/b13-10+/t32-/m1/s1
• InChIKey: NVKZCLANVBPJFE-AYOQVULOSA-N
• XLogP: 4.29
• TPSA: 133.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.13
LogP ≤ 5	4.29
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-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-piperazin-1-yl-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The IUPAC name of 4-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-piperazin-1-yl-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid (CID 148701421) is 4-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-piperazin-1-yl-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid.

What is the SMILES notation for 4-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-piperazin-1-yl-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The canonical SMILES for 4-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-piperazin-1-yl-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid is CC1(C)Cc2c(cccc2N2CCNCC2)[C@H](C(=O)Cc2ccc(C(=O)O)cc2)N1C(=O)/C=C/c1c(-n2cnnn2)ccc(Cl)c1F.

What is the InChIKey of 4-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-piperazin-1-yl-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The InChIKey is NVKZCLANVBPJFE-AYOQVULOSA-N. The full InChI is InChI=1S/C34H33ClFN7O4/c1-34(2)19-25-23(4-3-5-27(25)41-16-14-37-15-17-41)32(29(44)18-21-6-8-22(9-7-21)33(46)47)43(34)30(45)13-10-24-28(42-20-38-39-40-42)12-11-26(35)31(24)36/h3-13,20,32,37H,14-19H2,1-2H3,(H,46,47)/b13-10+/t32-/m1/s1.

What are the key properties of 4-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-piperazin-1-yl-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid?

4-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-piperazin-1-yl-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid has a molecular weight of 658.13 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-piperazin-1-yl-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 148701421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).