N-[6-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]hexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetamide

C52H56N10O7 — CID 155445814

IUPACN-[6-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]hexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetamide
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCC(N2CCN(CCCCCCNC(=O)COc3cc4c5c(cccc5c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C52H56N10O7/c53-48-46-47(33-13-19-38(20-14-33)69-37-10-4-3-5-11-37)58-62(49(46)56-32-55-48)36-17-15-35(16-18-36)60-27-25-59(26-28-60)24-7-2-1-6-23-54-44(64)31-68-39-29-34-9-8-12-40-45(34)41(30-39)52(67)61(51(40)66)42-21-22-43(63)57-50(42)65/h3-5,8-14,19-20,29-30,32,35-36,42H,1-2,6-7,15-18,21-28,31H2,(H,54,64)(H2,53,55,56)(H,57,63,65)
InChIKeyQDTMZJMKCRBVPB-UHFFFAOYSA-N
MW933.08 g/mol
LogP6.28
Rot. Bonds16

About N-[6-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]hexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetamide

N-[6-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]hexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetamide (PubChem CID 155445814) has the molecular formula C52H56N10O7 and a molecular weight of 933.08 g/mol. Its IUPAC name is N-[6-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]hexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetamide.

Molecular Properties

Compound NameN-[6-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]hexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetamide
PubChem CID155445814
Molecular FormulaC52H56N10O7
Molecular Weight933.08 g/mol
Exact Mass932.43
IUPAC NameN-[6-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]hexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetamide
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCC(N2CCN(CCCCCCNC(=O)COc3cc4c5c(cccc5c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C52H56N10O7/c53-48-46-47(33-13-19-38(20-14-33)69-37-10-4-3-5-11-37)58-62(49(46)56-32-55-48)36-17-15-35(16-18-36)60-27-25-59(26-28-60)24-7-2-1-6-23-54-44(64)31-68-39-29-34-9-8-12-40-45(34)41(30-39)52(67)61(51(40)66)42-21-22-43(63)57-50(42)65/h3-5,8-14,19-20,29-30,32,35-36,42H,1-2,6-7,15-18,21-28,31H2,(H,54,64)(H2,53,55,56)(H,57,63,65)
InChIKeyQDTMZJMKCRBVPB-UHFFFAOYSA-N
XLogP6.28
TPSA207.21 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.08
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[6-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]hexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]hexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetamide?
The IUPAC name of N-[6-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]hexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetamide (CID 155445814) is N-[6-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]hexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetamide.
What is the SMILES notation for N-[6-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]hexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetamide?
The canonical SMILES for N-[6-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]hexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetamide is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCC(N2CCN(CCCCCCNC(=O)COc3cc4c5c(cccc5c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1.
What is the InChIKey of N-[6-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]hexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetamide?
The InChIKey is QDTMZJMKCRBVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56N10O7/c53-48-46-47(33-13-19-38(20-14-33)69-37-10-4-3-5-11-37)58-62(49(46)56-32-55-48)36-17-15-35(16-18-36)60-27-25-59(26-28-60)24-7-2-1-6-23-54-44(64)31-68-39-29-34-9-8-12-40-45(34)41(30-39)52(67)61(51(40)66)42-21-22-43(63)57-50(42)65/h3-5,8-14,19-20,29-30,32,35-36,42H,1-2,6-7,15-18,21-28,31H2,(H,54,64)(H2,53,55,56)(H,57,63,65).
What are the key properties of N-[6-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]hexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetamide?
N-[6-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]hexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetamide has a molecular weight of 933.08 g/mol, XLogP of 6.28, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]hexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetamide is sourced from PubChem (CID 155445814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).