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

C34H33ClFN7O4 — CID 147322796

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

4-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (PubChem CID 147322796) has the molecular formula C34H33ClFN7O4 and a molecular weight of 658.13 g/mol. Its IUPAC name is 4-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
• PubChem CID: 147322796
• Molecular Formula: C34H33ClFN7O4
• Molecular Weight: 658.13 g/mol
• Exact Mass: 657.23
• IUPAC Name: 4-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
• SMILES: CN(C)[C@@H]1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Cc2ccc(C(=O)O)cc2)C1
• InChI: InChI=1S/C34H33ClFN7O4/c1-40(2)23-14-16-41(19-23)28-5-3-4-25-24(28)15-17-42(33(25)30(44)18-21-6-8-22(9-7-21)34(46)47)31(45)13-10-26-29(43-20-37-38-39-43)12-11-27(35)32(26)36/h3-13,20,23,33H,14-19H2,1-2H3,(H,46,47)/b13-10+/t23-,33+/m1/s1
• InChIKey: DADAMNRESKGXGY-ADZHAXDKSA-N
• XLogP: 4.24
• TPSA: 124.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.13
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
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-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The IUPAC name of 4-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (CID 147322796) is 4-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid.

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

The canonical SMILES for 4-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is CN(C)[C@@H]1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Cc2ccc(C(=O)O)cc2)C1.

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

The InChIKey is DADAMNRESKGXGY-ADZHAXDKSA-N. The full InChI is InChI=1S/C34H33ClFN7O4/c1-40(2)23-14-16-41(19-23)28-5-3-4-25-24(28)15-17-42(33(25)30(44)18-21-6-8-22(9-7-21)34(46)47)31(45)13-10-26-29(43-20-37-38-39-43)12-11-27(35)32(26)36/h3-13,20,23,33H,14-19H2,1-2H3,(H,46,47)/b13-10+/t23-,33+/m1/s1.

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

4-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid has a molecular weight of 658.13 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 147322796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).