N-[1-[2-[6-ethenyl-5-[3-[2-[7-[2-[4-[6-fluoro-2-[6-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine

C67H76FN9S — CID 170363048

IUPACN-[1-[2-[6-ethenyl-5-[3-[2-[7-[2-[4-[6-fluoro-2-[6-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
SMILESC=Cc1nc(N2CCc3cccc(C(=C)Nc4nc5ccccc5s4)c3C2)ccc1-c1cccc(CCC2CC3(CCN(CC(=C)N4CCN(c5cc6c(=C)n(C(C=C)CCC(=C)NC)c(=C)c6cc5F)CC4)CC3)C2)c1C
InChIInChI=1S/C67H76FN9S/c1-10-53(25-22-44(3)69-9)77-48(7)57-38-60(68)63(39-58(57)49(77)8)75-36-34-74(35-37-75)45(4)42-73-32-29-67(30-33-73)40-50(41-67)23-24-51-16-14-18-54(46(51)5)56-26-27-65(71-61(56)11-2)76-31-28-52-17-15-19-55(59(52)43-76)47(6)70-66-72-62-20-12-13-21-64(62)78-66/h10-21,26-27,38-39,50,53,69H,1-4,6-8,22-25,28-37,40-43H2,5,9H3,(H,70,72)
InChIKeyBTAUHMZLYKVZGY-UHFFFAOYSA-N
MW1058.47 g/mol
LogP12.87
Rot. Bonds19

About N-[1-[2-[6-ethenyl-5-[3-[2-[7-[2-[4-[6-fluoro-2-[6-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine

N-[1-[2-[6-ethenyl-5-[3-[2-[7-[2-[4-[6-fluoro-2-[6-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (PubChem CID 170363048) has the molecular formula C67H76FN9S and a molecular weight of 1058.47 g/mol. Its IUPAC name is N-[1-[2-[6-ethenyl-5-[3-[2-[7-[2-[4-[6-fluoro-2-[6-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[1-[2-[6-ethenyl-5-[3-[2-[7-[2-[4-[6-fluoro-2-[6-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
PubChem CID170363048
Molecular FormulaC67H76FN9S
Molecular Weight1058.47 g/mol
Exact Mass1057.59
IUPAC NameN-[1-[2-[6-ethenyl-5-[3-[2-[7-[2-[4-[6-fluoro-2-[6-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
SMILESC=Cc1nc(N2CCc3cccc(C(=C)Nc4nc5ccccc5s4)c3C2)ccc1-c1cccc(CCC2CC3(CCN(CC(=C)N4CCN(c5cc6c(=C)n(C(C=C)CCC(=C)NC)c(=C)c6cc5F)CC4)CC3)C2)c1C
InChIInChI=1S/C67H76FN9S/c1-10-53(25-22-44(3)69-9)77-48(7)57-38-60(68)63(39-58(57)49(77)8)75-36-34-74(35-37-75)45(4)42-73-32-29-67(30-33-73)40-50(41-67)23-24-51-16-14-18-54(46(51)5)56-26-27-65(71-61(56)11-2)76-31-28-52-17-15-19-55(59(52)43-76)47(6)70-66-72-62-20-12-13-21-64(62)78-66/h10-21,26-27,38-39,50,53,69H,1-4,6-8,22-25,28-37,40-43H2,5,9H3,(H,70,72)
InChIKeyBTAUHMZLYKVZGY-UHFFFAOYSA-N
XLogP12.87
TPSA67.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001058.47
LogP ≤ 512.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[1-[2-[6-ethenyl-5-[3-[2-[7-[2-[4-[6-fluoro-2-[6-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[6-ethenyl-5-[3-[2-[7-[2-[4-[6-fluoro-2-[6-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-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-ethenyl-5-[3-[2-[7-[2-[4-[6-fluoro-2-[6-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (CID 170363048) is N-[1-[2-[6-ethenyl-5-[3-[2-[7-[2-[4-[6-fluoro-2-[6-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-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-ethenyl-5-[3-[2-[7-[2-[4-[6-fluoro-2-[6-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-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-ethenyl-5-[3-[2-[7-[2-[4-[6-fluoro-2-[6-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine is C=Cc1nc(N2CCc3cccc(C(=C)Nc4nc5ccccc5s4)c3C2)ccc1-c1cccc(CCC2CC3(CCN(CC(=C)N4CCN(c5cc6c(=C)n(C(C=C)CCC(=C)NC)c(=C)c6cc5F)CC4)CC3)C2)c1C.
What is the InChIKey of N-[1-[2-[6-ethenyl-5-[3-[2-[7-[2-[4-[6-fluoro-2-[6-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?
The InChIKey is BTAUHMZLYKVZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H76FN9S/c1-10-53(25-22-44(3)69-9)77-48(7)57-38-60(68)63(39-58(57)49(77)8)75-36-34-74(35-37-75)45(4)42-73-32-29-67(30-33-73)40-50(41-67)23-24-51-16-14-18-54(46(51)5)56-26-27-65(71-61(56)11-2)76-31-28-52-17-15-19-55(59(52)43-76)47(6)70-66-72-62-20-12-13-21-64(62)78-66/h10-21,26-27,38-39,50,53,69H,1-4,6-8,22-25,28-37,40-43H2,5,9H3,(H,70,72).
What are the key properties of N-[1-[2-[6-ethenyl-5-[3-[2-[7-[2-[4-[6-fluoro-2-[6-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?
N-[1-[2-[6-ethenyl-5-[3-[2-[7-[2-[4-[6-fluoro-2-[6-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine has a molecular weight of 1058.47 g/mol, XLogP of 12.87, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[6-ethenyl-5-[3-[2-[7-[2-[4-[6-fluoro-2-[6-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 170363048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).