5-[4-[8-[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4,4-dimethylpent-1-en-2-yl)-3-pyridinyl]-2-methylphenyl]octyl]piperazin-1-yl]-6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-3-methylideneisoindol-1-one

C66H79FN8OS — CID 170362882

IUPAC5-[4-[8-[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4,4-dimethylpent-1-en-2-yl)-3-pyridinyl]-2-methylphenyl]octyl]piperazin-1-yl]-6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-3-methylideneisoindol-1-one
SMILESC=CCCC(C(=C)NC)N1C(=C)c2cc(N3CCN(CCCCCCCCc4cccc(-c5ccc(N6CCc7cccc(C(=C)Nc8nc9ccccc9s8)c7C6)nc5C(=C)CC(C)(C)C)c4C)CC3)c(F)cc2C1=O
InChIInChI=1S/C66H79FN8OS/c1-11-12-29-59(47(5)68-10)75-48(6)54-41-60(57(67)40-55(54)64(75)76)73-38-36-72(37-39-73)34-20-16-14-13-15-17-23-49-24-21-26-51(45(49)3)53-31-32-62(71-63(53)44(2)42-66(7,8)9)74-35-33-50-25-22-27-52(56(50)43-74)46(4)69-65-70-58-28-18-19-30-61(58)77-65/h11,18-19,21-22,24-28,30-32,40-41,59,68H,1-2,4-6,12-17,20,23,29,33-39,42-43H2,3,7-10H3,(H,69,70)
InChIKeyNUNQVXJFVLEBGX-UHFFFAOYSA-N
MW1051.48 g/mol
LogP15.10
Rot. Bonds23

About 5-[4-[8-[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4,4-dimethylpent-1-en-2-yl)-3-pyridinyl]-2-methylphenyl]octyl]piperazin-1-yl]-6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-3-methylideneisoindol-1-one

5-[4-[8-[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4,4-dimethylpent-1-en-2-yl)-3-pyridinyl]-2-methylphenyl]octyl]piperazin-1-yl]-6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-3-methylideneisoindol-1-one (PubChem CID 170362882) has the molecular formula C66H79FN8OS and a molecular weight of 1051.48 g/mol. Its IUPAC name is 5-[4-[8-[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4,4-dimethylpent-1-en-2-yl)-3-pyridinyl]-2-methylphenyl]octyl]piperazin-1-yl]-6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-3-methylideneisoindol-1-one.

Molecular Properties

Compound Name5-[4-[8-[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4,4-dimethylpent-1-en-2-yl)-3-pyridinyl]-2-methylphenyl]octyl]piperazin-1-yl]-6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-3-methylideneisoindol-1-one
PubChem CID170362882
Molecular FormulaC66H79FN8OS
Molecular Weight1051.48 g/mol
Exact Mass1050.61
IUPAC Name5-[4-[8-[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4,4-dimethylpent-1-en-2-yl)-3-pyridinyl]-2-methylphenyl]octyl]piperazin-1-yl]-6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-3-methylideneisoindol-1-one
SMILESC=CCCC(C(=C)NC)N1C(=C)c2cc(N3CCN(CCCCCCCCc4cccc(-c5ccc(N6CCc7cccc(C(=C)Nc8nc9ccccc9s8)c7C6)nc5C(=C)CC(C)(C)C)c4C)CC3)c(F)cc2C1=O
InChIInChI=1S/C66H79FN8OS/c1-11-12-29-59(47(5)68-10)75-48(6)54-41-60(57(67)40-55(54)64(75)76)73-38-36-72(37-39-73)34-20-16-14-13-15-17-23-49-24-21-26-51(45(49)3)53-31-32-62(71-63(53)44(2)42-66(7,8)9)74-35-33-50-25-22-27-52(56(50)43-74)46(4)69-65-70-58-28-18-19-30-61(58)77-65/h11,18-19,21-22,24-28,30-32,40-41,59,68H,1-2,4-6,12-17,20,23,29,33-39,42-43H2,3,7-10H3,(H,69,70)
InChIKeyNUNQVXJFVLEBGX-UHFFFAOYSA-N
XLogP15.10
TPSA79.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.48
LogP ≤ 515.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[4-[8-[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4,4-dimethylpent-1-en-2-yl)-3-pyridinyl]-2-methylphenyl]octyl]piperazin-1-yl]-6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-3-methylideneisoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[8-[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4,4-dimethylpent-1-en-2-yl)-3-pyridinyl]-2-methylphenyl]octyl]piperazin-1-yl]-6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-3-methylideneisoindol-1-one?
The IUPAC name of 5-[4-[8-[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4,4-dimethylpent-1-en-2-yl)-3-pyridinyl]-2-methylphenyl]octyl]piperazin-1-yl]-6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-3-methylideneisoindol-1-one (CID 170362882) is 5-[4-[8-[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4,4-dimethylpent-1-en-2-yl)-3-pyridinyl]-2-methylphenyl]octyl]piperazin-1-yl]-6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-3-methylideneisoindol-1-one.
What is the SMILES notation for 5-[4-[8-[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4,4-dimethylpent-1-en-2-yl)-3-pyridinyl]-2-methylphenyl]octyl]piperazin-1-yl]-6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-3-methylideneisoindol-1-one?
The canonical SMILES for 5-[4-[8-[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4,4-dimethylpent-1-en-2-yl)-3-pyridinyl]-2-methylphenyl]octyl]piperazin-1-yl]-6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-3-methylideneisoindol-1-one is C=CCCC(C(=C)NC)N1C(=C)c2cc(N3CCN(CCCCCCCCc4cccc(-c5ccc(N6CCc7cccc(C(=C)Nc8nc9ccccc9s8)c7C6)nc5C(=C)CC(C)(C)C)c4C)CC3)c(F)cc2C1=O.
What is the InChIKey of 5-[4-[8-[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4,4-dimethylpent-1-en-2-yl)-3-pyridinyl]-2-methylphenyl]octyl]piperazin-1-yl]-6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-3-methylideneisoindol-1-one?
The InChIKey is NUNQVXJFVLEBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H79FN8OS/c1-11-12-29-59(47(5)68-10)75-48(6)54-41-60(57(67)40-55(54)64(75)76)73-38-36-72(37-39-73)34-20-16-14-13-15-17-23-49-24-21-26-51(45(49)3)53-31-32-62(71-63(53)44(2)42-66(7,8)9)74-35-33-50-25-22-27-52(56(50)43-74)46(4)69-65-70-58-28-18-19-30-61(58)77-65/h11,18-19,21-22,24-28,30-32,40-41,59,68H,1-2,4-6,12-17,20,23,29,33-39,42-43H2,3,7-10H3,(H,69,70).
What are the key properties of 5-[4-[8-[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4,4-dimethylpent-1-en-2-yl)-3-pyridinyl]-2-methylphenyl]octyl]piperazin-1-yl]-6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-3-methylideneisoindol-1-one?
5-[4-[8-[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4,4-dimethylpent-1-en-2-yl)-3-pyridinyl]-2-methylphenyl]octyl]piperazin-1-yl]-6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-3-methylideneisoindol-1-one has a molecular weight of 1051.48 g/mol, XLogP of 15.10, 23 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[8-[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4,4-dimethylpent-1-en-2-yl)-3-pyridinyl]-2-methylphenyl]octyl]piperazin-1-yl]-6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-3-methylideneisoindol-1-one is sourced from PubChem (CID 170362882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).