(E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-[4-(dimethylamino)cyclohexyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;benzyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]indazole-1-carboxylate;methyl 2-[4-[1-[2-(4-acetylphenyl)acetyl]-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]cyclohexyl]acetate

C150H133Cl4F2N25O15 — CID 157314531

About (E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-[4-(dimethylamino)cyclohexyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;benzyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]indazole-1-carboxylate;methyl 2-[4-[1-[2-(4-acetylphenyl)acetyl]-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]cyclohexyl]acetate

(E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-[4-(dimethylamino)cyclohexyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;benzyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]indazole-1-carboxylate;methyl 2-[4-[1-[2-(4-acetylphenyl)acetyl]-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]cyclohexyl]acetate (PubChem CID 157314531) has the molecular formula C150H133Cl4F2N25O15 and a molecular weight of 2705.68 g/mol. Its IUPAC name is (E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-[4-(dimethylamino)cyclohexyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;benzyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]indazole-1-carboxylate;methyl 2-[4-[1-[2-(4-acetylphenyl)acetyl]-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]cyclohexyl]acetate.

Molecular Properties

• Compound Name: (E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-[4-(dimethylamino)cyclohexyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;benzyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]indazole-1-carboxylate;methyl 2-[4-[1-[2-(4-acetylphenyl)acetyl]-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]cyclohexyl]acetate
• PubChem CID: 157314531
• Molecular Formula: C150H133Cl4F2N25O15
• Molecular Weight: 2705.68 g/mol
• Exact Mass: 2701.91
• IUPAC Name: (E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-[4-(dimethylamino)cyclohexyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;benzyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]indazole-1-carboxylate;methyl 2-[4-[1-[2-(4-acetylphenyl)acetyl]-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]cyclohexyl]acetate
• SMILES: CC(=O)c1ccc(CC(=O)C2c3cccc(-c4ccncc4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.CC(=O)c1ccc(CC(=O)C2c3cccc(C4CCC(N(C)C)CC4)c3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.COC(=O)CC1CCC(c2cccc3c2CCN(C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C3C(=O)Cc2ccc(C(C)=O)cc2)CC1.O=C(Cc1ccc2cnn(C(=O)OCc3ccccc3)c2c1)C1c2cccc(-c3ccncc3)c2CCN1C(=O)/C=C/c1c(-n2cnnn2)ccc(Cl)c1F
• InChI: InChI=1S/C41H30ClFN8O4.C38H38ClN5O5.C37H39ClN6O3.C34H26ClFN6O3/c42-34-12-13-35(50-25-45-47-48-50)33(39(34)43)11-14-38(53)49-20-17-31-30(28-15-18-44-19-16-28)7-4-8-32(31)40(49)37(52)22-27-9-10-29-23-46-51(36(29)21-27)41(54)55-24-26-5-2-1-3-6-26;1-24(45)27-10-6-25(7-11-27)20-35(46)38-33-5-3-4-31(28-12-8-26(9-13-28)21-37(48)49-2)32(33)18-19-43(38)36(47)17-14-29-22-30(39)15-16-34(29)44-23-40-41-42-44;1-24(45)26-9-7-25(8-10-26)21-35(46)37-33-6-4-5-31(27-11-15-30(16-12-27)42(2)3)32(33)19-20-43(37)36(47)18-13-28-22-29(38)14-17-34(28)44-23-39-40-41-44;1-21(43)23-7-5-22(6-8-23)19-31(44)34-27-4-2-3-25(24-13-16-37-17-14-24)26(27)15-18-41(34)32(45)12-9-28-30(42-20-38-39-40-42)11-10-29(35)33(28)36/h1-16,18-19,21,23,25,40H,17,20,22,24H2;3-7,10-11,14-17,22-23,26,28,38H,8-9,12-13,18-21H2,1-2H3;4-10,13-14,17-18,22-23,27,30,37H,11-12,15-16,19-21H2,1-3H3;2-14,16-17,20,34H,15,18-19H2,1H3/b14-11+;17-14+;18-13+;12-9+
• InChIKey: BDKYPWWWZQPVLU-DGCIWTBRSA-N
• XLogP: 25.04
• TPSA: 474.57 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 36
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2705.68
LogP ≤ 5	25.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-[4-(dimethylamino)cyclohexyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;benzyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]indazole-1-carboxylate;methyl 2-[4-[1-[2-(4-acetylphenyl)acetyl]-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]cyclohexyl]acetate?

The IUPAC name of (E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-[4-(dimethylamino)cyclohexyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;benzyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]indazole-1-carboxylate;methyl 2-[4-[1-[2-(4-acetylphenyl)acetyl]-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]cyclohexyl]acetate (CID 157314531) is (E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-[4-(dimethylamino)cyclohexyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;benzyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]indazole-1-carboxylate;methyl 2-[4-[1-[2-(4-acetylphenyl)acetyl]-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]cyclohexyl]acetate.

What is the SMILES notation for (E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-[4-(dimethylamino)cyclohexyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;benzyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]indazole-1-carboxylate;methyl 2-[4-[1-[2-(4-acetylphenyl)acetyl]-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]cyclohexyl]acetate?

The canonical SMILES for (E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-[4-(dimethylamino)cyclohexyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;benzyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]indazole-1-carboxylate;methyl 2-[4-[1-[2-(4-acetylphenyl)acetyl]-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]cyclohexyl]acetate is CC(=O)c1ccc(CC(=O)C2c3cccc(-c4ccncc4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.CC(=O)c1ccc(CC(=O)C2c3cccc(C4CCC(N(C)C)CC4)c3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.COC(=O)CC1CCC(c2cccc3c2CCN(C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C3C(=O)Cc2ccc(C(C)=O)cc2)CC1.O=C(Cc1ccc2cnn(C(=O)OCc3ccccc3)c2c1)C1c2cccc(-c3ccncc3)c2CCN1C(=O)/C=C/c1c(-n2cnnn2)ccc(Cl)c1F.

What is the InChIKey of (E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-[4-(dimethylamino)cyclohexyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;benzyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]indazole-1-carboxylate;methyl 2-[4-[1-[2-(4-acetylphenyl)acetyl]-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]cyclohexyl]acetate?

The InChIKey is BDKYPWWWZQPVLU-DGCIWTBRSA-N. The full InChI is InChI=1S/C41H30ClFN8O4.C38H38ClN5O5.C37H39ClN6O3.C34H26ClFN6O3/c42-34-12-13-35(50-25-45-47-48-50)33(39(34)43)11-14-38(53)49-20-17-31-30(28-15-18-44-19-16-28)7-4-8-32(31)40(49)37(52)22-27-9-10-29-23-46-51(36(29)21-27)41(54)55-24-26-5-2-1-3-6-26;1-24(45)27-10-6-25(7-11-27)20-35(46)38-33-5-3-4-31(28-12-8-26(9-13-28)21-37(48)49-2)32(33)18-19-43(38)36(47)17-14-29-22-30(39)15-16-34(29)44-23-40-41-42-44;1-24(45)26-9-7-25(8-10-26)21-35(46)37-33-6-4-5-31(27-11-15-30(16-12-27)42(2)3)32(33)19-20-43(37)36(47)18-13-28-22-29(38)14-17-34(28)44-23-39-40-41-44;1-21(43)23-7-5-22(6-8-23)19-31(44)34-27-4-2-3-25(24-13-16-37-17-14-24)26(27)15-18-41(34)32(45)12-9-28-30(42-20-38-39-40-42)11-10-29(35)33(28)36/h1-16,18-19,21,23,25,40H,17,20,22,24H2;3-7,10-11,14-17,22-23,26,28,38H,8-9,12-13,18-21H2,1-2H3;4-10,13-14,17-18,22-23,27,30,37H,11-12,15-16,19-21H2,1-3H3;2-14,16-17,20,34H,15,18-19H2,1H3/b14-11+;17-14+;18-13+;12-9+.

What are the key properties of (E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-[4-(dimethylamino)cyclohexyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;benzyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]indazole-1-carboxylate;methyl 2-[4-[1-[2-(4-acetylphenyl)acetyl]-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]cyclohexyl]acetate?

(E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-[4-(dimethylamino)cyclohexyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;benzyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]indazole-1-carboxylate;methyl 2-[4-[1-[2-(4-acetylphenyl)acetyl]-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]cyclohexyl]acetate has a molecular weight of 2705.68 g/mol, XLogP of 25.04, 36 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-[4-(dimethylamino)cyclohexyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;benzyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]indazole-1-carboxylate;methyl 2-[4-[1-[2-(4-acetylphenyl)acetyl]-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]cyclohexyl]acetate is sourced from PubChem (CID 157314531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).