1-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[[4-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]but-3-enyl]cyclohexyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,3-dimethylbutan-1-one

C68H77FN8OS — CID 170362808

IUPAC1-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[[4-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]but-3-enyl]cyclohexyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,3-dimethylbutan-1-one
SMILESC=C1CCC(n2c(=C)c3cc(F)c(N4CCN(C(=C)CCC5CCC(Cc6cccc(-c7ccc(N8CCc9cccc(C(=C)Nc%10nc%11ccccc%11s%10)c9C8)nc7C(=O)CC(C)(C)C)c6C)CC5)CC4)cc3c2=C)C(=C)N1
InChIInChI=1S/C68H77FN8OS/c1-42-21-29-61(46(5)70-42)77-47(6)56-38-59(69)62(39-57(56)48(77)7)75-35-33-74(34-36-75)43(2)22-23-49-24-26-50(27-25-49)37-52-16-14-17-53(44(52)3)55-28-30-65(73-66(55)63(78)40-68(8,9)10)76-32-31-51-15-13-18-54(58(51)41-76)45(4)71-67-72-60-19-11-12-20-64(60)79-67/h11-20,28,30,38-39,49-50,61,70H,1-2,4-7,21-27,29,31-37,40-41H2,3,8-10H3,(H,71,72)
InChIKeyXPDSSYUIAGAJHX-UHFFFAOYSA-N
MW1073.48 g/mol
LogP14.26
Rot. Bonds15

About 1-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[[4-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]but-3-enyl]cyclohexyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,3-dimethylbutan-1-one

1-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[[4-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]but-3-enyl]cyclohexyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,3-dimethylbutan-1-one (PubChem CID 170362808) has the molecular formula C68H77FN8OS and a molecular weight of 1073.48 g/mol. Its IUPAC name is 1-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[[4-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]but-3-enyl]cyclohexyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[[4-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]but-3-enyl]cyclohexyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,3-dimethylbutan-1-one
PubChem CID170362808
Molecular FormulaC68H77FN8OS
Molecular Weight1073.48 g/mol
Exact Mass1072.59
IUPAC Name1-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[[4-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]but-3-enyl]cyclohexyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,3-dimethylbutan-1-one
SMILESC=C1CCC(n2c(=C)c3cc(F)c(N4CCN(C(=C)CCC5CCC(Cc6cccc(-c7ccc(N8CCc9cccc(C(=C)Nc%10nc%11ccccc%11s%10)c9C8)nc7C(=O)CC(C)(C)C)c6C)CC5)CC4)cc3c2=C)C(=C)N1
InChIInChI=1S/C68H77FN8OS/c1-42-21-29-61(46(5)70-42)77-47(6)56-38-59(69)62(39-57(56)48(77)7)75-35-33-74(34-36-75)43(2)22-23-49-24-26-50(27-25-49)37-52-16-14-17-53(44(52)3)55-28-30-65(73-66(55)63(78)40-68(8,9)10)76-32-31-51-15-13-18-54(58(51)41-76)45(4)71-67-72-60-19-11-12-20-64(60)79-67/h11-20,28,30,38-39,49-50,61,70H,1-2,4-7,21-27,29,31-37,40-41H2,3,8-10H3,(H,71,72)
InChIKeyXPDSSYUIAGAJHX-UHFFFAOYSA-N
XLogP14.26
TPSA81.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.48
LogP ≤ 514.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[[4-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]but-3-enyl]cyclohexyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,3-dimethylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[[4-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]but-3-enyl]cyclohexyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[[4-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]but-3-enyl]cyclohexyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,3-dimethylbutan-1-one (CID 170362808) is 1-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[[4-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]but-3-enyl]cyclohexyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[[4-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]but-3-enyl]cyclohexyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[[4-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]but-3-enyl]cyclohexyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,3-dimethylbutan-1-one is C=C1CCC(n2c(=C)c3cc(F)c(N4CCN(C(=C)CCC5CCC(Cc6cccc(-c7ccc(N8CCc9cccc(C(=C)Nc%10nc%11ccccc%11s%10)c9C8)nc7C(=O)CC(C)(C)C)c6C)CC5)CC4)cc3c2=C)C(=C)N1.
What is the InChIKey of 1-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[[4-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]but-3-enyl]cyclohexyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,3-dimethylbutan-1-one?
The InChIKey is XPDSSYUIAGAJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H77FN8OS/c1-42-21-29-61(46(5)70-42)77-47(6)56-38-59(69)62(39-57(56)48(77)7)75-35-33-74(34-36-75)43(2)22-23-49-24-26-50(27-25-49)37-52-16-14-17-53(44(52)3)55-28-30-65(73-66(55)63(78)40-68(8,9)10)76-32-31-51-15-13-18-54(58(51)41-76)45(4)71-67-72-60-19-11-12-20-64(60)79-67/h11-20,28,30,38-39,49-50,61,70H,1-2,4-7,21-27,29,31-37,40-41H2,3,8-10H3,(H,71,72).
What are the key properties of 1-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[[4-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]but-3-enyl]cyclohexyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,3-dimethylbutan-1-one?
1-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[[4-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]but-3-enyl]cyclohexyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,3-dimethylbutan-1-one has a molecular weight of 1073.48 g/mol, XLogP of 14.26, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[[4-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]but-3-enyl]cyclohexyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 170362808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).