N-(1,3-benzothiazol-2-yl)-2-[5-[3-[8-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl]-2-methylphenyl]-6-prop-1-en-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

C59H63FN8O3S — CID 170362894

IUPACN-(1,3-benzothiazol-2-yl)-2-[5-[3-[8-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl]-2-methylphenyl]-6-prop-1-en-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESC=C1CCC(N2C(=O)c3cc(F)c(N4CCN(CCCCCCCCc5cccc(-c6ccc(N7CCc8cccc(C(=O)Nc9nc%10ccccc%10s9)c8C7)nc6C(=C)C)c5C)CC4)cc3C2=O)C(=C)N1
InChIInChI=1S/C59H63FN8O3S/c1-37(2)55-44(24-26-54(63-55)67-29-27-42-18-15-20-45(48(42)36-67)56(69)64-59-62-50-21-11-12-22-53(50)72-59)43-19-14-17-41(39(43)4)16-10-8-6-7-9-13-28-65-30-32-66(33-31-65)52-35-47-46(34-49(52)60)57(70)68(58(47)71)51-25-23-38(3)61-40(51)5/h11-12,14-15,17-22,24,26,34-35,51,61H,1,3,5-10,13,16,23,25,27-33,36H2,2,4H3,(H,62,64,69)
InChIKeyDUSGNEOXPAGWDD-UHFFFAOYSA-N
MW983.27 g/mol
LogP11.73
Rot. Bonds16

About N-(1,3-benzothiazol-2-yl)-2-[5-[3-[8-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl]-2-methylphenyl]-6-prop-1-en-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

N-(1,3-benzothiazol-2-yl)-2-[5-[3-[8-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl]-2-methylphenyl]-6-prop-1-en-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 170362894) has the molecular formula C59H63FN8O3S and a molecular weight of 983.27 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[5-[3-[8-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl]-2-methylphenyl]-6-prop-1-en-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[5-[3-[8-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl]-2-methylphenyl]-6-prop-1-en-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
PubChem CID170362894
Molecular FormulaC59H63FN8O3S
Molecular Weight983.27 g/mol
Exact Mass982.47
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[5-[3-[8-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl]-2-methylphenyl]-6-prop-1-en-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESC=C1CCC(N2C(=O)c3cc(F)c(N4CCN(CCCCCCCCc5cccc(-c6ccc(N7CCc8cccc(C(=O)Nc9nc%10ccccc%10s9)c8C7)nc6C(=C)C)c5C)CC4)cc3C2=O)C(=C)N1
InChIInChI=1S/C59H63FN8O3S/c1-37(2)55-44(24-26-54(63-55)67-29-27-42-18-15-20-45(48(42)36-67)56(69)64-59-62-50-21-11-12-22-53(50)72-59)43-19-14-17-41(39(43)4)16-10-8-6-7-9-13-28-65-30-32-66(33-31-65)52-35-47-46(34-49(52)60)57(70)68(58(47)71)51-25-23-38(3)61-40(51)5/h11-12,14-15,17-22,24,26,34-35,51,61H,1,3,5-10,13,16,23,25,27-33,36H2,2,4H3,(H,62,64,69)
InChIKeyDUSGNEOXPAGWDD-UHFFFAOYSA-N
XLogP11.73
TPSA114.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.27
LogP ≤ 511.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-(1,3-benzothiazol-2-yl)-2-[5-[3-[8-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl]-2-methylphenyl]-6-prop-1-en-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[5-[3-[8-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl]-2-methylphenyl]-6-prop-1-en-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[5-[3-[8-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl]-2-methylphenyl]-6-prop-1-en-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 170362894) is N-(1,3-benzothiazol-2-yl)-2-[5-[3-[8-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl]-2-methylphenyl]-6-prop-1-en-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[5-[3-[8-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl]-2-methylphenyl]-6-prop-1-en-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[5-[3-[8-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl]-2-methylphenyl]-6-prop-1-en-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is C=C1CCC(N2C(=O)c3cc(F)c(N4CCN(CCCCCCCCc5cccc(-c6ccc(N7CCc8cccc(C(=O)Nc9nc%10ccccc%10s9)c8C7)nc6C(=C)C)c5C)CC4)cc3C2=O)C(=C)N1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[5-[3-[8-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl]-2-methylphenyl]-6-prop-1-en-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The InChIKey is DUSGNEOXPAGWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H63FN8O3S/c1-37(2)55-44(24-26-54(63-55)67-29-27-42-18-15-20-45(48(42)36-67)56(69)64-59-62-50-21-11-12-22-53(50)72-59)43-19-14-17-41(39(43)4)16-10-8-6-7-9-13-28-65-30-32-66(33-31-65)52-35-47-46(34-49(52)60)57(70)68(58(47)71)51-25-23-38(3)61-40(51)5/h11-12,14-15,17-22,24,26,34-35,51,61H,1,3,5-10,13,16,23,25,27-33,36H2,2,4H3,(H,62,64,69).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[5-[3-[8-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl]-2-methylphenyl]-6-prop-1-en-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
N-(1,3-benzothiazol-2-yl)-2-[5-[3-[8-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl]-2-methylphenyl]-6-prop-1-en-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 983.27 g/mol, XLogP of 11.73, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[5-[3-[8-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl]-2-methylphenyl]-6-prop-1-en-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 170362894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).