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

C37H30ClN5O6 — CID 148988362

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

4-[2-[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (PubChem CID 148988362) has the molecular formula C37H30ClN5O6 and a molecular weight of 676.13 g/mol. Its IUPAC name is 4-[2-[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
• PubChem CID: 148988362
• Molecular Formula: C37H30ClN5O6
• Molecular Weight: 676.13 g/mol
• Exact Mass: 675.19
• IUPAC Name: 4-[2-[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
• SMILES: COC(=O)Cc1ccc(-c2cccc3c2CCN(C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C3C(=O)Cc2ccc(C(=O)O)cc2)cc1
• InChI: InChI=1S/C37H30ClN5O6/c1-49-35(46)20-24-5-9-25(10-6-24)29-3-2-4-31-30(29)17-18-42(36(31)33(44)19-23-7-11-26(12-8-23)37(47)48)34(45)16-13-27-21-28(38)14-15-32(27)43-22-39-40-41-43/h2-16,21-22,36H,17-20H2,1H3,(H,47,48)/b16-13+
• InChIKey: PXFAPVZUXLAOFI-DTQAZKPQSA-N
• XLogP: 5.35
• TPSA: 144.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.13
LogP ≤ 5	5.35
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-[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The IUPAC name of 4-[2-[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (CID 148988362) is 4-[2-[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid.

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

The canonical SMILES for 4-[2-[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is COC(=O)Cc1ccc(-c2cccc3c2CCN(C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C3C(=O)Cc2ccc(C(=O)O)cc2)cc1.

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

The InChIKey is PXFAPVZUXLAOFI-DTQAZKPQSA-N. The full InChI is InChI=1S/C37H30ClN5O6/c1-49-35(46)20-24-5-9-25(10-6-24)29-3-2-4-31-30(29)17-18-42(36(31)33(44)19-23-7-11-26(12-8-23)37(47)48)34(45)16-13-27-21-28(38)14-15-32(27)43-22-39-40-41-43/h2-16,21-22,36H,17-20H2,1H3,(H,47,48)/b16-13+.

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

4-[2-[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid has a molecular weight of 676.13 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 148988362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).