4-anilino-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methoxy-6-methylphenoxy]propylcarbamoyl]-3-pyridinyl]-N-methylquinoline-3-carboxamide;N-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methoxy-6-methylphenoxy]propyl]-4-[2-methoxy-6-methyl-4-(6-methyl-7-methylidene-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]butanamide

C91H91N17O14 — CID 165060710

IUPAC4-anilino-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methoxy-6-methylphenoxy]propylcarbamoyl]-3-pyridinyl]-N-methylquinoline-3-carboxamide;N-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methoxy-6-methylphenoxy]propyl]-4-[2-methoxy-6-methyl-4-(6-methyl-7-methylidene-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]butanamide
SMILESC=C1c2[nH]ncc2C(c2cc(C)c(CCCC(=O)NCCCOc3c(C)cc(/N=N/c4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3OC)c(OC)c2)=CN1C.CNC(=O)c1cnc2ccc(-c3ccc(C(=O)NCCCOc4c(C)cc(/N=N/c5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4OC)nc3)cc2c1Nc1ccccc1
InChIInChI=1S/C47H43N9O7.C44H48N8O7/c1-27-21-31(54-55-37-12-7-11-32-35(37)26-56(47(32)61)39-17-18-41(57)53-46(39)60)23-40(62-3)43(27)63-20-8-19-49-45(59)38-16-14-29(24-50-38)28-13-15-36-33(22-28)42(34(25-51-36)44(58)48-2)52-30-9-5-4-6-10-30;1-25-18-28(33-23-51(4)27(3)41-32(33)22-46-50-41)20-37(57-5)30(25)10-8-13-39(53)45-16-9-17-59-42-26(2)19-29(21-38(42)58-6)48-49-35-12-7-11-31-34(35)24-52(44(31)56)36-14-15-40(54)47-43(36)55/h4-7,9-16,21-25,39H,8,17-20,26H2,1-3H3,(H,48,58)(H,49,59)(H,51,52)(H,53,57,60);7,11-12,18-23,36H,3,8-10,13-17,24H2,1-2,4-6H3,(H,45,53)(H,46,50)(H,47,54,55)/b55-54+;49-48+
InChIKeyRDPBPOHUYJDOBH-MCMOOYIASA-N
MW1646.83 g/mol
LogP13.53
Rot. Bonds29

About 4-anilino-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methoxy-6-methylphenoxy]propylcarbamoyl]-3-pyridinyl]-N-methylquinoline-3-carboxamide;N-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methoxy-6-methylphenoxy]propyl]-4-[2-methoxy-6-methyl-4-(6-methyl-7-methylidene-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]butanamide

4-anilino-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methoxy-6-methylphenoxy]propylcarbamoyl]-3-pyridinyl]-N-methylquinoline-3-carboxamide;N-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methoxy-6-methylphenoxy]propyl]-4-[2-methoxy-6-methyl-4-(6-methyl-7-methylidene-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]butanamide (PubChem CID 165060710) has the molecular formula C91H91N17O14 and a molecular weight of 1646.83 g/mol. Its IUPAC name is 4-anilino-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methoxy-6-methylphenoxy]propylcarbamoyl]-3-pyridinyl]-N-methylquinoline-3-carboxamide;N-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methoxy-6-methylphenoxy]propyl]-4-[2-methoxy-6-methyl-4-(6-methyl-7-methylidene-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]butanamide.

Molecular Properties

Compound Name4-anilino-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methoxy-6-methylphenoxy]propylcarbamoyl]-3-pyridinyl]-N-methylquinoline-3-carboxamide;N-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methoxy-6-methylphenoxy]propyl]-4-[2-methoxy-6-methyl-4-(6-methyl-7-methylidene-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]butanamide
PubChem CID165060710
Molecular FormulaC91H91N17O14
Molecular Weight1646.83 g/mol
Exact Mass1645.69
IUPAC Name4-anilino-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methoxy-6-methylphenoxy]propylcarbamoyl]-3-pyridinyl]-N-methylquinoline-3-carboxamide;N-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methoxy-6-methylphenoxy]propyl]-4-[2-methoxy-6-methyl-4-(6-methyl-7-methylidene-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]butanamide
SMILESC=C1c2[nH]ncc2C(c2cc(C)c(CCCC(=O)NCCCOc3c(C)cc(/N=N/c4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3OC)c(OC)c2)=CN1C.CNC(=O)c1cnc2ccc(-c3ccc(C(=O)NCCCOc4c(C)cc(/N=N/c5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4OC)nc3)cc2c1Nc1ccccc1
InChIInChI=1S/C47H43N9O7.C44H48N8O7/c1-27-21-31(54-55-37-12-7-11-32-35(37)26-56(47(32)61)39-17-18-41(57)53-46(39)60)23-40(62-3)43(27)63-20-8-19-49-45(59)38-16-14-29(24-50-38)28-13-15-36-33(22-28)42(34(25-51-36)44(58)48-2)52-30-9-5-4-6-10-30;1-25-18-28(33-23-51(4)27(3)41-32(33)22-46-50-41)20-37(57-5)30(25)10-8-13-39(53)45-16-9-17-59-42-26(2)19-29(21-38(42)58-6)48-49-35-12-7-11-31-34(35)24-52(44(31)56)36-14-15-40(54)47-43(36)55/h4-7,9-16,21-25,39H,8,17-20,26H2,1-3H3,(H,48,58)(H,49,59)(H,51,52)(H,53,57,60);7,11-12,18-23,36H,3,8-10,13-17,24H2,1-2,4-6H3,(H,45,53)(H,46,50)(H,47,54,55)/b55-54+;49-48+
InChIKeyRDPBPOHUYJDOBH-MCMOOYIASA-N
XLogP13.53
TPSA385.58 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds29
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001646.83
LogP ≤ 513.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-anilino-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methoxy-6-methylphenoxy]propylcarbamoyl]-3-pyridinyl]-N-methylquinoline-3-carboxamide;N-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methoxy-6-methylphenoxy]propyl]-4-[2-methoxy-6-methyl-4-(6-methyl-7-methylidene-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]butanamide with MolForge

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Related Compounds

6-[2-[9-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
CID 164924083
US9765056, Example 68
CID 121363015
6-[2-[3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
CID 164923917
3-[(7R)-5-[[2-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-14-oxo-9-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
CID 170728013
(3S)-3-[1'-[[1-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperidin-4-yl]methyl]-7-oxospiro[2,9-dihydro-[1,4]dioxino[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione
CID 170728137
3-[1'-[[1-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperidin-4-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
CID 170728255
3-[5-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 170735879
3-[5-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxypropoxy)quinolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 174202665
3-[8-methoxy-6-[2-[9-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-3-oxo-5,7-dihydro-1H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
CID 176043065
3-[6-[2-[9-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
CID 176043076
3-[7-[2-[5-[[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176375809
3-[1'-[[7-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
CID 176793147

Frequently Asked Questions

What is the IUPAC name of 4-anilino-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methoxy-6-methylphenoxy]propylcarbamoyl]-3-pyridinyl]-N-methylquinoline-3-carboxamide;N-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methoxy-6-methylphenoxy]propyl]-4-[2-methoxy-6-methyl-4-(6-methyl-7-methylidene-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]butanamide?
The IUPAC name of 4-anilino-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methoxy-6-methylphenoxy]propylcarbamoyl]-3-pyridinyl]-N-methylquinoline-3-carboxamide;N-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methoxy-6-methylphenoxy]propyl]-4-[2-methoxy-6-methyl-4-(6-methyl-7-methylidene-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]butanamide (CID 165060710) is 4-anilino-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methoxy-6-methylphenoxy]propylcarbamoyl]-3-pyridinyl]-N-methylquinoline-3-carboxamide;N-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methoxy-6-methylphenoxy]propyl]-4-[2-methoxy-6-methyl-4-(6-methyl-7-methylidene-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]butanamide.
What is the SMILES notation for 4-anilino-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methoxy-6-methylphenoxy]propylcarbamoyl]-3-pyridinyl]-N-methylquinoline-3-carboxamide;N-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methoxy-6-methylphenoxy]propyl]-4-[2-methoxy-6-methyl-4-(6-methyl-7-methylidene-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]butanamide?
The canonical SMILES for 4-anilino-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methoxy-6-methylphenoxy]propylcarbamoyl]-3-pyridinyl]-N-methylquinoline-3-carboxamide;N-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methoxy-6-methylphenoxy]propyl]-4-[2-methoxy-6-methyl-4-(6-methyl-7-methylidene-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]butanamide is C=C1c2[nH]ncc2C(c2cc(C)c(CCCC(=O)NCCCOc3c(C)cc(/N=N/c4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3OC)c(OC)c2)=CN1C.CNC(=O)c1cnc2ccc(-c3ccc(C(=O)NCCCOc4c(C)cc(/N=N/c5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4OC)nc3)cc2c1Nc1ccccc1.
What is the InChIKey of 4-anilino-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methoxy-6-methylphenoxy]propylcarbamoyl]-3-pyridinyl]-N-methylquinoline-3-carboxamide;N-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methoxy-6-methylphenoxy]propyl]-4-[2-methoxy-6-methyl-4-(6-methyl-7-methylidene-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]butanamide?
The InChIKey is RDPBPOHUYJDOBH-MCMOOYIASA-N. The full InChI is InChI=1S/C47H43N9O7.C44H48N8O7/c1-27-21-31(54-55-37-12-7-11-32-35(37)26-56(47(32)61)39-17-18-41(57)53-46(39)60)23-40(62-3)43(27)63-20-8-19-49-45(59)38-16-14-29(24-50-38)28-13-15-36-33(22-28)42(34(25-51-36)44(58)48-2)52-30-9-5-4-6-10-30;1-25-18-28(33-23-51(4)27(3)41-32(33)22-46-50-41)20-37(57-5)30(25)10-8-13-39(53)45-16-9-17-59-42-26(2)19-29(21-38(42)58-6)48-49-35-12-7-11-31-34(35)24-52(44(31)56)36-14-15-40(54)47-43(36)55/h4-7,9-16,21-25,39H,8,17-20,26H2,1-3H3,(H,48,58)(H,49,59)(H,51,52)(H,53,57,60);7,11-12,18-23,36H,3,8-10,13-17,24H2,1-2,4-6H3,(H,45,53)(H,46,50)(H,47,54,55)/b55-54+;49-48+.
What are the key properties of 4-anilino-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methoxy-6-methylphenoxy]propylcarbamoyl]-3-pyridinyl]-N-methylquinoline-3-carboxamide;N-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methoxy-6-methylphenoxy]propyl]-4-[2-methoxy-6-methyl-4-(6-methyl-7-methylidene-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]butanamide?
4-anilino-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methoxy-6-methylphenoxy]propylcarbamoyl]-3-pyridinyl]-N-methylquinoline-3-carboxamide;N-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methoxy-6-methylphenoxy]propyl]-4-[2-methoxy-6-methyl-4-(6-methyl-7-methylidene-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]butanamide has a molecular weight of 1646.83 g/mol, XLogP of 13.53, 29 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methoxy-6-methylphenoxy]propylcarbamoyl]-3-pyridinyl]-N-methylquinoline-3-carboxamide;N-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2-methoxy-6-methylphenoxy]propyl]-4-[2-methoxy-6-methyl-4-(6-methyl-7-methylidene-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]butanamide is sourced from PubChem (CID 165060710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).