N-[1-[2-[6-(4,4-dimethylpent-1-en-2-yl)-5-[3-[[4-[3-[4-[2-[2-(ethenylamino)hex-1-en-3-yl]-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]propyl]phenyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine

C69H77FN8S — CID 170363021

About N-[1-[2-[6-(4,4-dimethylpent-1-en-2-yl)-5-[3-[[4-[3-[4-[2-[2-(ethenylamino)hex-1-en-3-yl]-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]propyl]phenyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine

N-[1-[2-[6-(4,4-dimethylpent-1-en-2-yl)-5-[3-[[4-[3-[4-[2-[2-(ethenylamino)hex-1-en-3-yl]-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]propyl]phenyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (PubChem CID 170363021) has the molecular formula C69H77FN8S and a molecular weight of 1069.50 g/mol. Its IUPAC name is N-[1-[2-[6-(4,4-dimethylpent-1-en-2-yl)-5-[3-[[4-[3-[4-[2-[2-(ethenylamino)hex-1-en-3-yl]-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]propyl]phenyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-[1-[2-[6-(4,4-dimethylpent-1-en-2-yl)-5-[3-[[4-[3-[4-[2-[2-(ethenylamino)hex-1-en-3-yl]-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]propyl]phenyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
• PubChem CID: 170363021
• Molecular Formula: C69H77FN8S
• Molecular Weight: 1069.50 g/mol
• Exact Mass: 1068.60
• IUPAC Name: N-[1-[2-[6-(4,4-dimethylpent-1-en-2-yl)-5-[3-[[4-[3-[4-[2-[2-(ethenylamino)hex-1-en-3-yl]-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]propyl]phenyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
• SMILES: C=CNC(=C)C(CCC)n1c(=C)c2cc(F)c(N3CCN(CCCc4ccc(Cc5cccc(-c6ccc(N7CCc8cccc(C(=C)Nc9nc%10ccccc%10s9)c8C7)nc6C(=C)CC(C)(C)C)c5C)cc4)CC3)cc2c1=C
• InChI: InChI=1S/C69H77FN8S/c1-12-19-63(48(6)71-13-2)78-49(7)58-41-61(70)64(42-59(58)50(78)8)76-38-36-75(37-39-76)34-18-20-51-27-29-52(30-28-51)40-54-22-17-23-55(46(54)4)57-31-32-66(74-67(57)45(3)43-69(9,10)11)77-35-33-53-21-16-24-56(60(53)44-77)47(5)72-68-73-62-25-14-15-26-65(62)79-68/h13-17,21-32,41-42,63,71H,2-3,5-8,12,18-20,33-40,43-44H2,1,4,9-11H3,(H,72,73)
• InChIKey: PCZVFASVHOIXND-UHFFFAOYSA-N
• XLogP: 14.61
• TPSA: 64.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1069.50
LogP ≤ 5	14.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[6-(4,4-dimethylpent-1-en-2-yl)-5-[3-[[4-[3-[4-[2-[2-(ethenylamino)hex-1-en-3-yl]-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]propyl]phenyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?

The IUPAC name of N-[1-[2-[6-(4,4-dimethylpent-1-en-2-yl)-5-[3-[[4-[3-[4-[2-[2-(ethenylamino)hex-1-en-3-yl]-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]propyl]phenyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (CID 170363021) is N-[1-[2-[6-(4,4-dimethylpent-1-en-2-yl)-5-[3-[[4-[3-[4-[2-[2-(ethenylamino)hex-1-en-3-yl]-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]propyl]phenyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine.

What is the SMILES notation for N-[1-[2-[6-(4,4-dimethylpent-1-en-2-yl)-5-[3-[[4-[3-[4-[2-[2-(ethenylamino)hex-1-en-3-yl]-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]propyl]phenyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?

The canonical SMILES for N-[1-[2-[6-(4,4-dimethylpent-1-en-2-yl)-5-[3-[[4-[3-[4-[2-[2-(ethenylamino)hex-1-en-3-yl]-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]propyl]phenyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine is C=CNC(=C)C(CCC)n1c(=C)c2cc(F)c(N3CCN(CCCc4ccc(Cc5cccc(-c6ccc(N7CCc8cccc(C(=C)Nc9nc%10ccccc%10s9)c8C7)nc6C(=C)CC(C)(C)C)c5C)cc4)CC3)cc2c1=C.

What is the InChIKey of N-[1-[2-[6-(4,4-dimethylpent-1-en-2-yl)-5-[3-[[4-[3-[4-[2-[2-(ethenylamino)hex-1-en-3-yl]-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]propyl]phenyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?

The InChIKey is PCZVFASVHOIXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H77FN8S/c1-12-19-63(48(6)71-13-2)78-49(7)58-41-61(70)64(42-59(58)50(78)8)76-38-36-75(37-39-76)34-18-20-51-27-29-52(30-28-51)40-54-22-17-23-55(46(54)4)57-31-32-66(74-67(57)45(3)43-69(9,10)11)77-35-33-53-21-16-24-56(60(53)44-77)47(5)72-68-73-62-25-14-15-26-65(62)79-68/h13-17,21-32,41-42,63,71H,2-3,5-8,12,18-20,33-40,43-44H2,1,4,9-11H3,(H,72,73).

What are the key properties of N-[1-[2-[6-(4,4-dimethylpent-1-en-2-yl)-5-[3-[[4-[3-[4-[2-[2-(ethenylamino)hex-1-en-3-yl]-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]propyl]phenyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?

N-[1-[2-[6-(4,4-dimethylpent-1-en-2-yl)-5-[3-[[4-[3-[4-[2-[2-(ethenylamino)hex-1-en-3-yl]-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]propyl]phenyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine has a molecular weight of 1069.50 g/mol, XLogP of 14.61, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[6-(4,4-dimethylpent-1-en-2-yl)-5-[3-[[4-[3-[4-[2-[2-(ethenylamino)hex-1-en-3-yl]-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]propyl]phenyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 170363021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).