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

C47H51N11O8 — CID 162676852

IUPAC3-[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
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)c2cn(CCOCCOCCOCCCc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nn2)C1
InChIInChI=1S/C47H51N11O8/c48-43-41-42(32-11-13-36(14-12-32)66-35-8-2-1-3-9-35)53-58(44(41)50-30-49-43)34-7-4-18-55(28-34)47(62)38-29-56(54-52-38)19-21-64-23-25-65-24-22-63-20-5-6-31-10-15-37-33(26-31)27-57(46(37)61)39-16-17-40(59)51-45(39)60/h1-3,8-15,26,29-30,34,39H,4-7,16-25,27-28H2,(H2,48,49,50)(H,51,59,60)/t34-,39?/m1/s1
InChIKeyNACRCNBYGPPNFH-PQVOGGOYSA-N
MW897.99 g/mol
LogP4.38
Rot. Bonds19

About 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

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 (PubChem CID 162676852) has the molecular formula C47H51N11O8 and a molecular weight of 897.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID162676852
Molecular FormulaC47H51N11O8
Molecular Weight897.99 g/mol
Exact Mass897.39
IUPAC Name3-[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
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)c2cn(CCOCCOCCOCCCc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nn2)C1
InChIInChI=1S/C47H51N11O8/c48-43-41-42(32-11-13-36(14-12-32)66-35-8-2-1-3-9-35)53-58(44(41)50-30-49-43)34-7-4-18-55(28-34)47(62)38-29-56(54-52-38)19-21-64-23-25-65-24-22-63-20-5-6-31-10-15-37-33(26-31)27-57(46(37)61)39-16-17-40(59)51-45(39)60/h1-3,8-15,26,29-30,34,39H,4-7,16-25,27-28H2,(H2,48,49,50)(H,51,59,60)/t34-,39?/m1/s1
InChIKeyNACRCNBYGPPNFH-PQVOGGOYSA-N
XLogP4.38
TPSA224.04 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.99
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)c2cn(CCOCCOCCOCCCc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nn2)C1.
What is the InChIKey of 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?
The InChIKey is NACRCNBYGPPNFH-PQVOGGOYSA-N. The full InChI is InChI=1S/C47H51N11O8/c48-43-41-42(32-11-13-36(14-12-32)66-35-8-2-1-3-9-35)53-58(44(41)50-30-49-43)34-7-4-18-55(28-34)47(62)38-29-56(54-52-38)19-21-64-23-25-65-24-22-63-20-5-6-31-10-15-37-33(26-31)27-57(46(37)61)39-16-17-40(59)51-45(39)60/h1-3,8-15,26,29-30,34,39H,4-7,16-25,27-28H2,(H2,48,49,50)(H,51,59,60)/t34-,39?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 897.99 g/mol, XLogP of 4.38, 19 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162676852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).