6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]dodecanoyl-methylamino]butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C69H89N13O8S — CID 164864344

IUPAC6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]dodecanoyl-methylamino]butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1cc(N(CCCCN(C)C(=O)CCCCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c2ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCN(C)C)(C6)C5)c3C)c(C(=O)O)n2)nnc1Nc1nc2ccccc2s1
InChIInChI=1S/C69H89N13O8S/c1-45-36-55(76-77-60(45)75-65-72-50-23-16-17-25-53(50)91-65)80(54-29-27-47(59(73-54)64(88)89)49-37-71-81(46(49)2)44-68-39-66(3)38-67(4,40-68)42-69(41-66,43-68)90-35-34-78(5)6)33-20-19-32-79(7)57(84)26-15-13-11-9-8-10-12-14-18-31-70-51-24-21-22-48-58(51)63(87)82(62(48)86)52-28-30-56(83)74-61(52)85/h16-17,21-25,27,29,36-37,52,70H,8-15,18-20,26,28,30-35,38-44H2,1-7H3,(H,88,89)(H,72,75,77)(H,74,83,85)
InChIKeyDMMHDCYQDCBEBG-UHFFFAOYSA-N
MW1260.62 g/mol
LogP11.89
Rot. Bonds31

About 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]dodecanoyl-methylamino]butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]dodecanoyl-methylamino]butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 164864344) has the molecular formula C69H89N13O8S and a molecular weight of 1260.62 g/mol. Its IUPAC name is 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]dodecanoyl-methylamino]butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]dodecanoyl-methylamino]butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID164864344
Molecular FormulaC69H89N13O8S
Molecular Weight1260.62 g/mol
Exact Mass1259.67
IUPAC Name6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]dodecanoyl-methylamino]butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1cc(N(CCCCN(C)C(=O)CCCCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c2ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCN(C)C)(C6)C5)c3C)c(C(=O)O)n2)nnc1Nc1nc2ccccc2s1
InChIInChI=1S/C69H89N13O8S/c1-45-36-55(76-77-60(45)75-65-72-50-23-16-17-25-53(50)91-65)80(54-29-27-47(59(73-54)64(88)89)49-37-71-81(46(49)2)44-68-39-66(3)38-67(4,40-68)42-69(41-66,43-68)90-35-34-78(5)6)33-20-19-32-79(7)57(84)26-15-13-11-9-8-10-12-14-18-31-70-51-24-21-22-48-58(51)63(87)82(62(48)86)52-28-30-56(83)74-61(52)85/h16-17,21-25,27,29,36-37,52,70H,8-15,18-20,26,28,30-35,38-44H2,1-7H3,(H,88,89)(H,72,75,77)(H,74,83,85)
InChIKeyDMMHDCYQDCBEBG-UHFFFAOYSA-N
XLogP11.89
TPSA250.31 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001260.62
LogP ≤ 511.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]dodecanoyl-methylamino]butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid with MolForge

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Related Compounds

6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[4-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]pentyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 171604485
6-[[(Z,4Z)-4-amino-4-(1,3-benzothiazol-2-ylimino)-3-methylbut-2-enimidoyl]-[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonanoyl-methylamino]butyl]amino]-3-[1-[[7-[2-(dimethylamino)ethoxy]-1,5-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 164864058
(4-methoxyphenyl)methyl 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-(methylamino)butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate
CID 164864569
6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]pentyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 171604517
6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[[3-[2-[[3-hydroxy-2-(hydroxymethyl)propyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 155593064
6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[[3,5-dimethyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 155593032
6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[13-[(3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanyltridecanoyl-methylamino]butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 164864497
6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3-[2-[[8-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-8-oxooctyl]-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 164864317
6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(3R,5S)-3,5-dimethyl-7-[2-[methyl(6-oxoheptyl)amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 176767560
(4-methoxyphenyl)methyl 3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[5-[4-[7-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]heptyl]triazol-1-yl]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]pyridine-2-carboxylate
CID 164864342
6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[[(5R)-3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 167089145
6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]methylamino]-3-[1-[[3-[2-(4-hydroxybutylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 171573776

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]dodecanoyl-methylamino]butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]dodecanoyl-methylamino]butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 164864344) is 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]dodecanoyl-methylamino]butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]dodecanoyl-methylamino]butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]dodecanoyl-methylamino]butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1cc(N(CCCCN(C)C(=O)CCCCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c2ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCN(C)C)(C6)C5)c3C)c(C(=O)O)n2)nnc1Nc1nc2ccccc2s1.
What is the InChIKey of 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]dodecanoyl-methylamino]butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is DMMHDCYQDCBEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H89N13O8S/c1-45-36-55(76-77-60(45)75-65-72-50-23-16-17-25-53(50)91-65)80(54-29-27-47(59(73-54)64(88)89)49-37-71-81(46(49)2)44-68-39-66(3)38-67(4,40-68)42-69(41-66,43-68)90-35-34-78(5)6)33-20-19-32-79(7)57(84)26-15-13-11-9-8-10-12-14-18-31-70-51-24-21-22-48-58(51)63(87)82(62(48)86)52-28-30-56(83)74-61(52)85/h16-17,21-25,27,29,36-37,52,70H,8-15,18-20,26,28,30-35,38-44H2,1-7H3,(H,88,89)(H,72,75,77)(H,74,83,85).
What are the key properties of 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]dodecanoyl-methylamino]butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]dodecanoyl-methylamino]butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1260.62 g/mol, XLogP of 11.89, 31 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]dodecanoyl-methylamino]butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 164864344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).