5-[4-[2-[4-[3-[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethenyl-3-pyridinyl]-2-methylphenyl]propyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-3-methylideneisoindol-1-one

C62H68FN9OS — CID 170363056

IUPAC5-[4-[2-[4-[3-[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethenyl-3-pyridinyl]-2-methylphenyl]propyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-3-methylideneisoindol-1-one
SMILESC=Cc1nc(N2CCc3cccc(C(=C)Nc4nc5ccccc5s4)c3C2)ccc1-c1cccc(CCCC2CCN(CCN3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=C)NC4=C)C5=C)CC3)CC2)c1C
InChIInChI=1S/C62H68FN9OS/c1-7-55-50(22-24-60(66-55)71-30-27-47-16-12-18-49(53(47)39-71)42(4)65-62-67-56-19-8-9-20-59(56)74-62)48-17-11-15-46(41(48)3)14-10-13-45-25-28-68(29-26-45)31-32-69-33-35-70(36-34-69)58-38-51-44(6)72(61(73)52(51)37-54(58)63)57-23-21-40(2)64-43(57)5/h7-9,11-12,15-20,22,24,37-38,45,57,64H,1-2,4-6,10,13-14,21,23,25-36,39H2,3H3,(H,65,67)
InChIKeyASBFXXNXTNEACT-UHFFFAOYSA-N
MW1006.35 g/mol
LogP12.16
Rot. Bonds15

About 5-[4-[2-[4-[3-[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethenyl-3-pyridinyl]-2-methylphenyl]propyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-3-methylideneisoindol-1-one

5-[4-[2-[4-[3-[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethenyl-3-pyridinyl]-2-methylphenyl]propyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-3-methylideneisoindol-1-one (PubChem CID 170363056) has the molecular formula C62H68FN9OS and a molecular weight of 1006.35 g/mol. Its IUPAC name is 5-[4-[2-[4-[3-[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethenyl-3-pyridinyl]-2-methylphenyl]propyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-3-methylideneisoindol-1-one.

Molecular Properties

Compound Name5-[4-[2-[4-[3-[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethenyl-3-pyridinyl]-2-methylphenyl]propyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-3-methylideneisoindol-1-one
PubChem CID170363056
Molecular FormulaC62H68FN9OS
Molecular Weight1006.35 g/mol
Exact Mass1005.53
IUPAC Name5-[4-[2-[4-[3-[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethenyl-3-pyridinyl]-2-methylphenyl]propyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-3-methylideneisoindol-1-one
SMILESC=Cc1nc(N2CCc3cccc(C(=C)Nc4nc5ccccc5s4)c3C2)ccc1-c1cccc(CCCC2CCN(CCN3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=C)NC4=C)C5=C)CC3)CC2)c1C
InChIInChI=1S/C62H68FN9OS/c1-7-55-50(22-24-60(66-55)71-30-27-47-16-12-18-49(53(47)39-71)42(4)65-62-67-56-19-8-9-20-59(56)74-62)48-17-11-15-46(41(48)3)14-10-13-45-25-28-68(29-26-45)31-32-69-33-35-70(36-34-69)58-38-51-44(6)72(61(73)52(51)37-54(58)63)57-23-21-40(2)64-43(57)5/h7-9,11-12,15-20,22,24,37-38,45,57,64H,1-2,4-6,10,13-14,21,23,25-36,39H2,3H3,(H,65,67)
InChIKeyASBFXXNXTNEACT-UHFFFAOYSA-N
XLogP12.16
TPSA83.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.35
LogP ≤ 512.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[4-[2-[4-[3-[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethenyl-3-pyridinyl]-2-methylphenyl]propyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-3-methylideneisoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[3-[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethenyl-3-pyridinyl]-2-methylphenyl]propyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-3-methylideneisoindol-1-one?
The IUPAC name of 5-[4-[2-[4-[3-[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethenyl-3-pyridinyl]-2-methylphenyl]propyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-3-methylideneisoindol-1-one (CID 170363056) is 5-[4-[2-[4-[3-[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethenyl-3-pyridinyl]-2-methylphenyl]propyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-3-methylideneisoindol-1-one.
What is the SMILES notation for 5-[4-[2-[4-[3-[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethenyl-3-pyridinyl]-2-methylphenyl]propyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-3-methylideneisoindol-1-one?
The canonical SMILES for 5-[4-[2-[4-[3-[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethenyl-3-pyridinyl]-2-methylphenyl]propyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-3-methylideneisoindol-1-one is C=Cc1nc(N2CCc3cccc(C(=C)Nc4nc5ccccc5s4)c3C2)ccc1-c1cccc(CCCC2CCN(CCN3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=C)NC4=C)C5=C)CC3)CC2)c1C.
What is the InChIKey of 5-[4-[2-[4-[3-[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethenyl-3-pyridinyl]-2-methylphenyl]propyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-3-methylideneisoindol-1-one?
The InChIKey is ASBFXXNXTNEACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H68FN9OS/c1-7-55-50(22-24-60(66-55)71-30-27-47-16-12-18-49(53(47)39-71)42(4)65-62-67-56-19-8-9-20-59(56)74-62)48-17-11-15-46(41(48)3)14-10-13-45-25-28-68(29-26-45)31-32-69-33-35-70(36-34-69)58-38-51-44(6)72(61(73)52(51)37-54(58)63)57-23-21-40(2)64-43(57)5/h7-9,11-12,15-20,22,24,37-38,45,57,64H,1-2,4-6,10,13-14,21,23,25-36,39H2,3H3,(H,65,67).
What are the key properties of 5-[4-[2-[4-[3-[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethenyl-3-pyridinyl]-2-methylphenyl]propyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-3-methylideneisoindol-1-one?
5-[4-[2-[4-[3-[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethenyl-3-pyridinyl]-2-methylphenyl]propyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-3-methylideneisoindol-1-one has a molecular weight of 1006.35 g/mol, XLogP of 12.16, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-[3-[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethenyl-3-pyridinyl]-2-methylphenyl]propyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-3-methylideneisoindol-1-one is sourced from PubChem (CID 170363056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).