4-[[4-[7-[2-(2,7-dioxoazepan-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-hydroxy-4-methylhept-5-ynyl]piperazin-1-yl]methyl]-N-[3-methyl-4-[(6-pyridin-3-yl-2-pyridinyl)amino]phenyl]benzamide

C51H52N8O7 — CID 138467408

IUPAC4-[[4-[7-[2-(2,7-dioxoazepan-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-hydroxy-4-methylhept-5-ynyl]piperazin-1-yl]methyl]-N-[3-methyl-4-[(6-pyridin-3-yl-2-pyridinyl)amino]phenyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(CN3CCN(CCCC(C)(O)C#CCOc4cccc5c4C(=O)N(C4CCCC(=O)NC4=O)C5=O)CC3)cc2)ccc1Nc1cccc(-c2cccnc2)n1
InChIInChI=1S/C51H52N8O7/c1-34-31-38(20-21-40(34)54-44-14-4-11-41(55-44)37-9-6-24-52-32-37)53-47(61)36-18-16-35(17-19-36)33-58-28-26-57(27-29-58)25-7-22-51(2,65)23-8-30-66-43-13-3-10-39-46(43)50(64)59(49(39)63)42-12-5-15-45(60)56-48(42)62/h3-4,6,9-11,13-14,16-21,24,31-32,42,65H,5,7,12,15,22,25-30,33H2,1-2H3,(H,53,61)(H,54,55)(H,56,60,62)
InChIKeyQQGHOWDADPPMEP-UHFFFAOYSA-N
MW889.03 g/mol
LogP5.97
Rot. Bonds14

About 4-[[4-[7-[2-(2,7-dioxoazepan-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-hydroxy-4-methylhept-5-ynyl]piperazin-1-yl]methyl]-N-[3-methyl-4-[(6-pyridin-3-yl-2-pyridinyl)amino]phenyl]benzamide

4-[[4-[7-[2-(2,7-dioxoazepan-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-hydroxy-4-methylhept-5-ynyl]piperazin-1-yl]methyl]-N-[3-methyl-4-[(6-pyridin-3-yl-2-pyridinyl)amino]phenyl]benzamide (PubChem CID 138467408) has the molecular formula C51H52N8O7 and a molecular weight of 889.03 g/mol. Its IUPAC name is 4-[[4-[7-[2-(2,7-dioxoazepan-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-hydroxy-4-methylhept-5-ynyl]piperazin-1-yl]methyl]-N-[3-methyl-4-[(6-pyridin-3-yl-2-pyridinyl)amino]phenyl]benzamide.

Molecular Properties

Compound Name4-[[4-[7-[2-(2,7-dioxoazepan-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-hydroxy-4-methylhept-5-ynyl]piperazin-1-yl]methyl]-N-[3-methyl-4-[(6-pyridin-3-yl-2-pyridinyl)amino]phenyl]benzamide
PubChem CID138467408
Molecular FormulaC51H52N8O7
Molecular Weight889.03 g/mol
Exact Mass888.40
IUPAC Name4-[[4-[7-[2-(2,7-dioxoazepan-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-hydroxy-4-methylhept-5-ynyl]piperazin-1-yl]methyl]-N-[3-methyl-4-[(6-pyridin-3-yl-2-pyridinyl)amino]phenyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(CN3CCN(CCCC(C)(O)C#CCOc4cccc5c4C(=O)N(C4CCCC(=O)NC4=O)C5=O)CC3)cc2)ccc1Nc1cccc(-c2cccnc2)n1
InChIInChI=1S/C51H52N8O7/c1-34-31-38(20-21-40(34)54-44-14-4-11-41(55-44)37-9-6-24-52-32-37)53-47(61)36-18-16-35(17-19-36)33-58-28-26-57(27-29-58)25-7-22-51(2,65)23-8-30-66-43-13-3-10-39-46(43)50(64)59(49(39)63)42-12-5-15-45(60)56-48(42)62/h3-4,6,9-11,13-14,16-21,24,31-32,42,65H,5,7,12,15,22,25-30,33H2,1-2H3,(H,53,61)(H,54,55)(H,56,60,62)
InChIKeyQQGHOWDADPPMEP-UHFFFAOYSA-N
XLogP5.97
TPSA186.40 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.03
LogP ≤ 55.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[[4-[7-[2-(2,7-dioxoazepan-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-hydroxy-4-methylhept-5-ynyl]piperazin-1-yl]methyl]-N-[3-methyl-4-[(6-pyridin-3-yl-2-pyridinyl)amino]phenyl]benzamide with MolForge

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Related Compounds

4-[[4-[6-[5-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexoxy]pentoxy]hexyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 129072806
4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 139466336
4-[[4-[6-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide
CID 155202540
4-[[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentanoyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 153339663
4-[[4-[10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecanoyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 153339740
4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 168916781
methane;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 66715616
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;molecular hydrogen
CID 157040347
tert-butyl 4-[[3-[2-[[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]piperazine-1-carboxylate
CID 168911801
N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-(piperazin-1-ylmethyl)benzamide
CID 170980218
4-[[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methylamino]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 168871294
4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 168872621

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[7-[2-(2,7-dioxoazepan-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-hydroxy-4-methylhept-5-ynyl]piperazin-1-yl]methyl]-N-[3-methyl-4-[(6-pyridin-3-yl-2-pyridinyl)amino]phenyl]benzamide?
The IUPAC name of 4-[[4-[7-[2-(2,7-dioxoazepan-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-hydroxy-4-methylhept-5-ynyl]piperazin-1-yl]methyl]-N-[3-methyl-4-[(6-pyridin-3-yl-2-pyridinyl)amino]phenyl]benzamide (CID 138467408) is 4-[[4-[7-[2-(2,7-dioxoazepan-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-hydroxy-4-methylhept-5-ynyl]piperazin-1-yl]methyl]-N-[3-methyl-4-[(6-pyridin-3-yl-2-pyridinyl)amino]phenyl]benzamide.
What is the SMILES notation for 4-[[4-[7-[2-(2,7-dioxoazepan-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-hydroxy-4-methylhept-5-ynyl]piperazin-1-yl]methyl]-N-[3-methyl-4-[(6-pyridin-3-yl-2-pyridinyl)amino]phenyl]benzamide?
The canonical SMILES for 4-[[4-[7-[2-(2,7-dioxoazepan-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-hydroxy-4-methylhept-5-ynyl]piperazin-1-yl]methyl]-N-[3-methyl-4-[(6-pyridin-3-yl-2-pyridinyl)amino]phenyl]benzamide is Cc1cc(NC(=O)c2ccc(CN3CCN(CCCC(C)(O)C#CCOc4cccc5c4C(=O)N(C4CCCC(=O)NC4=O)C5=O)CC3)cc2)ccc1Nc1cccc(-c2cccnc2)n1.
What is the InChIKey of 4-[[4-[7-[2-(2,7-dioxoazepan-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-hydroxy-4-methylhept-5-ynyl]piperazin-1-yl]methyl]-N-[3-methyl-4-[(6-pyridin-3-yl-2-pyridinyl)amino]phenyl]benzamide?
The InChIKey is QQGHOWDADPPMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H52N8O7/c1-34-31-38(20-21-40(34)54-44-14-4-11-41(55-44)37-9-6-24-52-32-37)53-47(61)36-18-16-35(17-19-36)33-58-28-26-57(27-29-58)25-7-22-51(2,65)23-8-30-66-43-13-3-10-39-46(43)50(64)59(49(39)63)42-12-5-15-45(60)56-48(42)62/h3-4,6,9-11,13-14,16-21,24,31-32,42,65H,5,7,12,15,22,25-30,33H2,1-2H3,(H,53,61)(H,54,55)(H,56,60,62).
What are the key properties of 4-[[4-[7-[2-(2,7-dioxoazepan-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-hydroxy-4-methylhept-5-ynyl]piperazin-1-yl]methyl]-N-[3-methyl-4-[(6-pyridin-3-yl-2-pyridinyl)amino]phenyl]benzamide?
4-[[4-[7-[2-(2,7-dioxoazepan-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-hydroxy-4-methylhept-5-ynyl]piperazin-1-yl]methyl]-N-[3-methyl-4-[(6-pyridin-3-yl-2-pyridinyl)amino]phenyl]benzamide has a molecular weight of 889.03 g/mol, XLogP of 5.97, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[7-[2-(2,7-dioxoazepan-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-hydroxy-4-methylhept-5-ynyl]piperazin-1-yl]methyl]-N-[3-methyl-4-[(6-pyridin-3-yl-2-pyridinyl)amino]phenyl]benzamide is sourced from PubChem (CID 138467408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).