tert-butyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate;tert-butyl 4-cyanobenzoate;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoic acid;4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;methane;5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline;hydroiodide

C107H115Cl3F3IN22O12 — CID 158438343

About tert-butyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate;tert-butyl 4-cyanobenzoate;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoic acid;4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;methane;5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline;hydroiodide

tert-butyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate;tert-butyl 4-cyanobenzoate;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoic acid;4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;methane;5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline;hydroiodide (PubChem CID 158438343) has the molecular formula C107H115Cl3F3IN22O12 and a molecular weight of 2191.50 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate;tert-butyl 4-cyanobenzoate;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoic acid;4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;methane;5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate;tert-butyl 4-cyanobenzoate;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoic acid;4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;methane;5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline;hydroiodide
• PubChem CID: 158438343
• Molecular Formula: C107H115Cl3F3IN22O12
• Molecular Weight: 2191.50 g/mol
• Exact Mass: 2188.71
• IUPAC Name: tert-butyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate;tert-butyl 4-cyanobenzoate;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoic acid;4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;methane;5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline;hydroiodide
• SMILES: C.CC(C)(C)OC(=O)c1ccc(C#N)cc1.CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Cc2ccc(C(=O)O)cc2)CC1.CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Cc2ccc(C(=O)OC(C)(C)C)cc2)CC1.CN1CCN(c2cccc3c2CCNC3)CC1.I.O=C(O)/C=C/c1c(-n2cnnn2)ccc(Cl)c1F
• InChI: InChI=1S/C37H39ClFN7O4.C33H31ClFN7O4.C14H21N3.C12H13NO2.C10H6ClFN4O2.CH4.HI/c1-37(2,3)50-36(49)25-10-8-24(9-11-25)22-32(47)35-27-6-5-7-30(44-20-18-43(4)19-21-44)26(27)16-17-45(35)33(48)15-12-28-31(46-23-40-41-42-46)14-13-29(38)34(28)39;1-39-15-17-40(18-16-39)27-4-2-3-24-23(27)13-14-41(32(24)29(43)19-21-5-7-22(8-6-21)33(45)46)30(44)12-9-25-28(42-20-36-37-38-42)11-10-26(34)31(25)35;1-16-7-9-17(10-8-16)14-4-2-3-12-11-15-6-5-13(12)14;1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10;11-7-2-3-8(16-5-13-14-15-16)6(10(7)12)1-4-9(17)18;;/h5-15,23,35H,16-22H2,1-4H3;2-12,20,32H,13-19H2,1H3,(H,45,46);2-4,15H,5-11H2,1H3;4-7H,1-3H3;1-5H,(H,17,18);1H4;1H/b15-12+;12-9+;;;4-1+
• InChIKey: FUDVJYUHBWRRCJ-AHQXMZJFSA-N
• XLogP: 15.37
• TPSA: 388.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2191.50
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate;tert-butyl 4-cyanobenzoate;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoic acid;4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;methane;5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline;hydroiodide?

The IUPAC name of tert-butyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate;tert-butyl 4-cyanobenzoate;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoic acid;4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;methane;5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline;hydroiodide (CID 158438343) is tert-butyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate;tert-butyl 4-cyanobenzoate;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoic acid;4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;methane;5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline;hydroiodide.

What is the SMILES notation for tert-butyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate;tert-butyl 4-cyanobenzoate;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoic acid;4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;methane;5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline;hydroiodide?

The canonical SMILES for tert-butyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate;tert-butyl 4-cyanobenzoate;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoic acid;4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;methane;5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline;hydroiodide is C.CC(C)(C)OC(=O)c1ccc(C#N)cc1.CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Cc2ccc(C(=O)O)cc2)CC1.CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Cc2ccc(C(=O)OC(C)(C)C)cc2)CC1.CN1CCN(c2cccc3c2CCNC3)CC1.I.O=C(O)/C=C/c1c(-n2cnnn2)ccc(Cl)c1F.

What is the InChIKey of tert-butyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate;tert-butyl 4-cyanobenzoate;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoic acid;4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;methane;5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline;hydroiodide?

The InChIKey is FUDVJYUHBWRRCJ-AHQXMZJFSA-N. The full InChI is InChI=1S/C37H39ClFN7O4.C33H31ClFN7O4.C14H21N3.C12H13NO2.C10H6ClFN4O2.CH4.HI/c1-37(2,3)50-36(49)25-10-8-24(9-11-25)22-32(47)35-27-6-5-7-30(44-20-18-43(4)19-21-44)26(27)16-17-45(35)33(48)15-12-28-31(46-23-40-41-42-46)14-13-29(38)34(28)39;1-39-15-17-40(18-16-39)27-4-2-3-24-23(27)13-14-41(32(24)29(43)19-21-5-7-22(8-6-21)33(45)46)30(44)12-9-25-28(42-20-36-37-38-42)11-10-26(34)31(25)35;1-16-7-9-17(10-8-16)14-4-2-3-12-11-15-6-5-13(12)14;1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10;11-7-2-3-8(16-5-13-14-15-16)6(10(7)12)1-4-9(17)18;;/h5-15,23,35H,16-22H2,1-4H3;2-12,20,32H,13-19H2,1H3,(H,45,46);2-4,15H,5-11H2,1H3;4-7H,1-3H3;1-5H,(H,17,18);1H4;1H/b15-12+;12-9+;;;4-1+;;.

What are the key properties of tert-butyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate;tert-butyl 4-cyanobenzoate;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoic acid;4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;methane;5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline;hydroiodide?

tert-butyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate;tert-butyl 4-cyanobenzoate;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoic acid;4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;methane;5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline;hydroiodide has a molecular weight of 2191.50 g/mol, XLogP of 15.37, 21 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate;tert-butyl 4-cyanobenzoate;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoic acid;4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;methane;5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline;hydroiodide is sourced from PubChem (CID 158438343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).