N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

C61H69N9O9S — CID 166664597

IUPACN-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)NCCOCCOCCOCCCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cnn1CC12CC(C)CC(CC(C)C1)C2
InChIInChI=1S/C61H69N9O9S/c1-37-29-40-30-38(2)32-61(31-37,33-40)36-69-39(3)46(34-63-69)43-16-18-51(68-22-20-41-9-6-12-44(47(41)35-68)55(72)67-60-64-48-14-4-5-15-50(48)80-60)65-54(43)57(74)62-21-24-78-26-28-79-27-25-77-23-8-11-42-10-7-13-45-53(42)59(76)70(58(45)75)49-17-19-52(71)66-56(49)73/h4-7,9-10,12-16,18,34,37-38,40,49H,8,11,17,19-33,35-36H2,1-3H3,(H,62,74)(H,64,67,72)(H,66,71,73)
InChIKeyGLBKORFVRLBWKF-UHFFFAOYSA-N
MW1104.34 g/mol
LogP8.34
Rot. Bonds21

About N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 166664597) has the molecular formula C61H69N9O9S and a molecular weight of 1104.34 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
PubChem CID166664597
Molecular FormulaC61H69N9O9S
Molecular Weight1104.34 g/mol
Exact Mass1103.49
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)NCCOCCOCCOCCCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cnn1CC12CC(C)CC(CC(C)C1)C2
InChIInChI=1S/C61H69N9O9S/c1-37-29-40-30-38(2)32-61(31-37,33-40)36-69-39(3)46(34-63-69)43-16-18-51(68-22-20-41-9-6-12-44(47(41)35-68)55(72)67-60-64-48-14-4-5-15-50(48)80-60)65-54(43)57(74)62-21-24-78-26-28-79-27-25-77-23-8-11-42-10-7-13-45-53(42)59(76)70(58(45)75)49-17-19-52(71)66-56(49)73/h4-7,9-10,12-16,18,34,37-38,40,49H,8,11,17,19-33,35-36H2,1-3H3,(H,62,74)(H,64,67,72)(H,66,71,73)
InChIKeyGLBKORFVRLBWKF-UHFFFAOYSA-N
XLogP8.34
TPSA216.28 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.34
LogP ≤ 58.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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-[1-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide with MolForge

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[6-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[5-methyl-1-[(7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methyl]pyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
CID 166664687
2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
CID 165369362
10-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]decanoic acid
CID 170321893
8-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]octanoic acid
CID 170321354
methyl 2-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]acetate
CID 170320919
2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[10-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-10-oxodecyl]carbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
CID 170322295
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[5-(2-methoxyethoxy)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 131975212
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[3-[2-(methylamino)ethoxy]-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
CID 71566152
[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1-adamantyl]methyl]pyrazol-4-yl]-2-pyridinyl] hydrogen carbonate
CID 122443768
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)pyridine-2-carboxylic acid
CID 153489234
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(2-phosphonoethylamino)ethoxy]-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methane
CID 121396760
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid
CID 170361877

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 166664597) is N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)NCCOCCOCCOCCCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cnn1CC12CC(C)CC(CC(C)C1)C2.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The InChIKey is GLBKORFVRLBWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H69N9O9S/c1-37-29-40-30-38(2)32-61(31-37,33-40)36-69-39(3)46(34-63-69)43-16-18-51(68-22-20-41-9-6-12-44(47(41)35-68)55(72)67-60-64-48-14-4-5-15-50(48)80-60)65-54(43)57(74)62-21-24-78-26-28-79-27-25-77-23-8-11-42-10-7-13-45-53(42)59(76)70(58(45)75)49-17-19-52(71)66-56(49)73/h4-7,9-10,12-16,18,34,37-38,40,49H,8,11,17,19-33,35-36H2,1-3H3,(H,62,74)(H,64,67,72)(H,66,71,73).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 1104.34 g/mol, XLogP of 8.34, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 166664597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).