Bis((E)-1-[1-[2-(4-acetylphenyl)acetyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one);ethyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-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]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate

C₁₅₅H₁₅₄Cl₄F₄N₂₈O₁₈ — CID 159411112

About Bis((E)-1-[1-[2-(4-acetylphenyl)acetyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one);ethyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-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]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate

Bis((E)-1-[1-[2-(4-acetylphenyl)acetyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one);ethyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-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]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate (PubChem CID 159411112) has the molecular formula C₁₅₅H₁₅₄Cl₄F₄N₂₈O₁₈ and a molecular weight of 2914.92 g/mol. Its IUPAC name is bis((E)-1-[1-[2-(4-acetylphenyl)acetyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one);ethyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-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]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: Bis((E)-1-[1-[2-(4-acetylphenyl)acetyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one);ethyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-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]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate
• PubChem CID: 159411112
• Molecular Formula: C₁₅₅H₁₅₄Cl₄F₄N₂₈O₁₈
• Molecular Weight: 2914.92 g/mol
• Exact Mass: 2911.07
• IUPAC Name: bis((E)-1-[1-[2-(4-acetylphenyl)acetyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one);ethyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-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]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate
• SMILES: CC(=O)c1ccc(CC(=O)C2c3cccc(OCCC4CCNCC4)c3CC(C)(C)N2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.CC(=O)c1ccc(CC(=O)C2c3cccc(OCCC4CCNCC4)c3CC(C)(C)N2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.CCOC(=O)c1ccc(CC(=O)C2c3cccc(-c4ccc(C(=O)NCCN(C)C)cc4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.COC(=O)c1ccc(CC(=O)C2c3cccc(-c4ccc(C(=O)NCCN(C)C)cc4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1
• InChI: InChI=1S/C40H38ClFN8O5.C39H36ClFN8O5.2C38H40ClFN6O4/c1-4-55-40(54)27-12-13-28(44-23-27)22-35(51)38-31-7-5-6-29(25-8-10-26(11-9-25)39(53)43-19-21-48(2)3)30(31)18-20-49(38)36(52)17-14-32-34(50-24-45-46-47-50)16-15-33(41)37(32)42;1-47(2)20-18-42-38(52)25-9-7-24(8-10-25)28-5-4-6-30-29(28)17-19-48(37(30)34(50)21-27-12-11-26(22-43-27)39(53)54-3)35(51)16-13-31-33(49-23-44-45-46-49)15-14-32(40)36(31)41;2*1-24(47)27-9-7-26(8-10-27)21-33(48)37-28-5-4-6-34(50-20-17-25-15-18-41-19-16-25)30(28)22-38(2,3)46(37)35(49)14-11-29-32(45-23-42-43-44-45)13-12-31(39)36(29)40/h5-17,23-24,38H,4,18-22H2,1-3H3,(H,43,53);4-16,22-23,37H,17-21H2,1-3H3,(H,42,52);2*4-14,23,25,37,41H,15-22H2,1-3H3/b17-14+;16-13+;2*14-11+
• InChIKey: LOOZDGJCUPGUOO-FYNRKVJQSA-N
• XLogP: 21.79
• TPSA: 543.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 40
• Rotatable Bonds: 47
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2914.92
LogP ≤ 5	21.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Bis((E)-1-[1-[2-(4-acetylphenyl)acetyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one);ethyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-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]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate?

The IUPAC name of Bis((E)-1-[1-[2-(4-acetylphenyl)acetyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one);ethyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-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]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate (CID 159411112) is bis((E)-1-[1-[2-(4-acetylphenyl)acetyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one);ethyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-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]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate.

What is the SMILES notation for Bis((E)-1-[1-[2-(4-acetylphenyl)acetyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one);ethyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-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]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate?

The canonical SMILES for Bis((E)-1-[1-[2-(4-acetylphenyl)acetyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one);ethyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-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]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate is CC(=O)c1ccc(CC(=O)C2c3cccc(OCCC4CCNCC4)c3CC(C)(C)N2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.CC(=O)c1ccc(CC(=O)C2c3cccc(OCCC4CCNCC4)c3CC(C)(C)N2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.CCOC(=O)c1ccc(CC(=O)C2c3cccc(-c4ccc(C(=O)NCCN(C)C)cc4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.COC(=O)c1ccc(CC(=O)C2c3cccc(-c4ccc(C(=O)NCCN(C)C)cc4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.

What is the InChIKey of Bis((E)-1-[1-[2-(4-acetylphenyl)acetyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one);ethyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-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]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate?

The InChIKey is LOOZDGJCUPGUOO-FYNRKVJQSA-N. The full InChI is InChI=1S/C40H38ClFN8O5.C39H36ClFN8O5.2C38H40ClFN6O4/c1-4-55-40(54)27-12-13-28(44-23-27)22-35(51)38-31-7-5-6-29(25-8-10-26(11-9-25)39(53)43-19-21-48(2)3)30(31)18-20-49(38)36(52)17-14-32-34(50-24-45-46-47-50)16-15-33(41)37(32)42;1-47(2)20-18-42-38(52)25-9-7-24(8-10-25)28-5-4-6-30-29(28)17-19-48(37(30)34(50)21-27-12-11-26(22-43-27)39(53)54-3)35(51)16-13-31-33(49-23-44-45-46-49)15-14-32(40)36(31)41;2*1-24(47)27-9-7-26(8-10-27)21-33(48)37-28-5-4-6-34(50-20-17-25-15-18-41-19-16-25)30(28)22-38(2,3)46(37)35(49)14-11-29-32(45-23-42-43-44-45)13-12-31(39)36(29)40/h5-17,23-24,38H,4,18-22H2,1-3H3,(H,43,53);4-16,22-23,37H,17-21H2,1-3H3,(H,42,52);2*4-14,23,25,37,41H,15-22H2,1-3H3/b17-14+;16-13+;2*14-11+.

What are the key properties of Bis((E)-1-[1-[2-(4-acetylphenyl)acetyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one);ethyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-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]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate?

Bis((E)-1-[1-[2-(4-acetylphenyl)acetyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one);ethyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-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]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate has a molecular weight of 2914.92 g/mol, XLogP of 21.79, 47 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for Bis((E)-1-[1-[2-(4-acetylphenyl)acetyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one);ethyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-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]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate is sourced from PubChem (CID 159411112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159411112 — identifiers, structure, computed properties (public domain)

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