methyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,3-dimethyl-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate

C41H40ClFN8O5 — CID 158186639

About methyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,3-dimethyl-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate

methyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,3-dimethyl-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate (PubChem CID 158186639) has the molecular formula C41H40ClFN8O5 and a molecular weight of 779.27 g/mol. Its IUPAC name is methyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,3-dimethyl-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,3-dimethyl-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate
• PubChem CID: 158186639
• Molecular Formula: C41H40ClFN8O5
• Molecular Weight: 779.27 g/mol
• Exact Mass: 778.28
• IUPAC Name: methyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,3-dimethyl-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate
• SMILES: COC(=O)c1ccc(CC(=O)C2c3cccc(-c4ccc(C(=O)NCCN(C)C)cc4)c3CC(C)(C)N2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1
• InChI: InChI=1S/C41H40ClFN8O5/c1-41(2)22-32-29(25-9-11-26(12-10-25)39(54)44-19-20-49(3)4)7-6-8-30(32)38(35(52)21-28-14-13-27(23-45-28)40(55)56-5)51(41)36(53)18-15-31-34(50-24-46-47-48-50)17-16-33(42)37(31)43/h6-18,23-24,38H,19-22H2,1-5H3,(H,44,54)/b18-15+
• InChIKey: FZFGVHCGSGFVEX-OBGWFSINSA-N
• XLogP: 5.32
• TPSA: 152.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.27
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,3-dimethyl-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate?

The IUPAC name of methyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,3-dimethyl-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate (CID 158186639) is methyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,3-dimethyl-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,3-dimethyl-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,3-dimethyl-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate is COC(=O)c1ccc(CC(=O)C2c3cccc(-c4ccc(C(=O)NCCN(C)C)cc4)c3CC(C)(C)N2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.

What is the InChIKey of methyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,3-dimethyl-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate?

The InChIKey is FZFGVHCGSGFVEX-OBGWFSINSA-N. The full InChI is InChI=1S/C41H40ClFN8O5/c1-41(2)22-32-29(25-9-11-26(12-10-25)39(54)44-19-20-49(3)4)7-6-8-30(32)38(35(52)21-28-14-13-27(23-45-28)40(55)56-5)51(41)36(53)18-15-31-34(50-24-46-47-48-50)17-16-33(42)37(31)43/h6-18,23-24,38H,19-22H2,1-5H3,(H,44,54)/b18-15+.

What are the key properties of methyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,3-dimethyl-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate?

methyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,3-dimethyl-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate has a molecular weight of 779.27 g/mol, XLogP of 5.32, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,3-dimethyl-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate is sourced from PubChem (CID 158186639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).