5-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide

C46H45N9O7 — CID 170995412

IUPAC5-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide
SMILESO=C(CN[C@H]1CCCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4n3)cc2)C1)NCCCCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C46H45N9O7/c56-41(50-35-10-5-9-32-33(35)27-54(46(32)61)36-18-20-42(57)51-44(36)59)12-3-4-21-47-43(58)25-48-31-8-6-22-53(26-31)45(60)29-15-13-28(14-16-29)34-17-19-40-49-24-37(55(40)52-34)39-23-30-7-1-2-11-38(30)62-39/h1-2,5,7,9-11,13-17,19,23-24,31,36,48H,3-4,6,8,12,18,20-22,25-27H2,(H,47,58)(H,50,56)(H,51,57,59)/t31-,36?/m0/s1
InChIKeyMEHXKRVEXDWJFY-BRKUKBBPSA-N
MW835.92 g/mol
LogP4.69
Rot. Bonds13

About 5-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide

5-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide (PubChem CID 170995412) has the molecular formula C46H45N9O7 and a molecular weight of 835.92 g/mol. Its IUPAC name is 5-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide.

Molecular Properties

Compound Name5-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide
PubChem CID170995412
Molecular FormulaC46H45N9O7
Molecular Weight835.92 g/mol
Exact Mass835.34
IUPAC Name5-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide
SMILESO=C(CN[C@H]1CCCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4n3)cc2)C1)NCCCCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C46H45N9O7/c56-41(50-35-10-5-9-32-33(35)27-54(46(32)61)36-18-20-42(57)51-44(36)59)12-3-4-21-47-43(58)25-48-31-8-6-22-53(26-31)45(60)29-15-13-28(14-16-29)34-17-19-40-49-24-37(55(40)52-34)39-23-30-7-1-2-11-38(30)62-39/h1-2,5,7,9-11,13-17,19,23-24,31,36,48H,3-4,6,8,12,18,20-22,25-27H2,(H,47,58)(H,50,56)(H,51,57,59)/t31-,36?/m0/s1
InChIKeyMEHXKRVEXDWJFY-BRKUKBBPSA-N
XLogP4.69
TPSA200.35 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.92
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide with MolForge

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Related Compounds

3-((2S)-2-amino-3-(2-amino-5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)-6-(2-methylfuran-3-yl)pyridin-3-yloxy)propyl)-1H-indole-2-carboxamide
CID 46226156
4-((2-(2-(2-(2-(4-((R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl)ethoxy)ethoxy)ethoxy)ethyl)amino)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione
CID 155358332
(7S)-7-[1-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carbonyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 156049870
(7S)-7-[1-[1-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carbonyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 156049931
(7S)-7-[1-[1-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carbonyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 156049941
3-(4-(3-(2-(2-(2-(4-((R)-3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl)ethoxy)ethoxy)ethoxy)propyl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione
CID 156259935
(7S)-7-[1-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carbonyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 162652354
Mnk1/2-IN-7
CID 155326246
2-[2-[2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide
CID 162648651
3-[6-[3-[2-[2-[2-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162676852
3-[7-[2-[2-[2-[2-[4-[[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168282324
N-[3-[[5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]-methylamino]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetamide
CID 168289956

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide?
The IUPAC name of 5-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide (CID 170995412) is 5-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide.
What is the SMILES notation for 5-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide?
The canonical SMILES for 5-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide is O=C(CN[C@H]1CCCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4n3)cc2)C1)NCCCCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 5-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide?
The InChIKey is MEHXKRVEXDWJFY-BRKUKBBPSA-N. The full InChI is InChI=1S/C46H45N9O7/c56-41(50-35-10-5-9-32-33(35)27-54(46(32)61)36-18-20-42(57)51-44(36)59)12-3-4-21-47-43(58)25-48-31-8-6-22-53(26-31)45(60)29-15-13-28(14-16-29)34-17-19-40-49-24-37(55(40)52-34)39-23-30-7-1-2-11-38(30)62-39/h1-2,5,7,9-11,13-17,19,23-24,31,36,48H,3-4,6,8,12,18,20-22,25-27H2,(H,47,58)(H,50,56)(H,51,57,59)/t31-,36?/m0/s1.
What are the key properties of 5-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide?
5-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide has a molecular weight of 835.92 g/mol, XLogP of 4.69, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide is sourced from PubChem (CID 170995412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).