4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-methylbenzamide

C36H29ClFN7O4 — CID 157264223

About 4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-methylbenzamide

4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-methylbenzamide (PubChem CID 157264223) has the molecular formula C36H29ClFN7O4 and a molecular weight of 678.12 g/mol. Its IUPAC name is 4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-methylbenzamide
• PubChem CID: 157264223
• Molecular Formula: C36H29ClFN7O4
• Molecular Weight: 678.12 g/mol
• Exact Mass: 677.20
• IUPAC Name: 4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Cc2ccc(C(C)=O)cn2)cc1
• InChI: InChI=1S/C36H29ClFN7O4/c1-21(46)24-10-11-25(40-19-24)18-32(47)35-28-5-3-4-26(22-6-8-23(9-7-22)36(49)39-2)27(28)16-17-44(35)33(48)15-12-29-31(45-20-41-42-43-45)14-13-30(37)34(29)38/h3-15,19-20,35H,16-18H2,1-2H3,(H,39,49)/b15-12+
• InChIKey: CBQQLDGUSQWIQS-NTCAYCPXSA-N
• XLogP: 5.03
• TPSA: 140.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.12
LogP ≤ 5	5.03
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-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-methylbenzamide?

The IUPAC name of 4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-methylbenzamide (CID 157264223) is 4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-methylbenzamide.

What is the SMILES notation for 4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-methylbenzamide?

The canonical SMILES for 4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Cc2ccc(C(C)=O)cn2)cc1.

What is the InChIKey of 4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-methylbenzamide?

The InChIKey is CBQQLDGUSQWIQS-NTCAYCPXSA-N. The full InChI is InChI=1S/C36H29ClFN7O4/c1-21(46)24-10-11-25(40-19-24)18-32(47)35-28-5-3-4-26(22-6-8-23(9-7-22)36(49)39-2)27(28)16-17-44(35)33(48)15-12-29-31(45-20-41-42-43-45)14-13-30(37)34(29)38/h3-15,19-20,35H,16-18H2,1-2H3,(H,39,49)/b15-12+.

What are the key properties of 4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-methylbenzamide?

4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-methylbenzamide has a molecular weight of 678.12 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-methylbenzamide is sourced from PubChem (CID 157264223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).