N-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-1-[3-methyl-5-[[7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazole-4-carboxamide

C50H55N13O11 — CID 169161947

IUPACN-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-1-[3-methyl-5-[[7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazole-4-carboxamide
SMILESCOc1cc(-c2c(NC(=O)Nc3cnc(-n4cc(C(=O)NCCOCCOCCC(=O)N5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)cn4)c(C)c3)cnc3ccnn23)cc(OC)c1OC
InChIInChI=1S/C50H55N13O11/c1-30-21-34(56-50(69)57-37-27-52-41-9-11-54-63(41)44(37)31-23-39(70-2)45(72-4)40(24-31)71-3)26-53-46(30)62-29-33(25-55-62)47(66)51-12-18-74-20-19-73-17-10-43(65)60-15-13-59(14-16-60)35-5-6-36-32(22-35)28-61(49(36)68)38-7-8-42(64)58-48(38)67/h5-6,9,11,21-27,29,38H,7-8,10,12-20,28H2,1-4H3,(H,51,66)(H2,56,57,69)(H,58,64,67)
InChIKeyOLWFCFZNHQZVQC-UHFFFAOYSA-N
MW1014.07 g/mol
LogP3.22
Rot. Bonds19

About N-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-1-[3-methyl-5-[[7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazole-4-carboxamide

N-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-1-[3-methyl-5-[[7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazole-4-carboxamide (PubChem CID 169161947) has the molecular formula C50H55N13O11 and a molecular weight of 1014.07 g/mol. Its IUPAC name is N-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-1-[3-methyl-5-[[7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-1-[3-methyl-5-[[7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazole-4-carboxamide
PubChem CID169161947
Molecular FormulaC50H55N13O11
Molecular Weight1014.07 g/mol
Exact Mass1013.41
IUPAC NameN-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-1-[3-methyl-5-[[7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazole-4-carboxamide
SMILESCOc1cc(-c2c(NC(=O)Nc3cnc(-n4cc(C(=O)NCCOCCOCCC(=O)N5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)cn4)c(C)c3)cnc3ccnn23)cc(OC)c1OC
InChIInChI=1S/C50H55N13O11/c1-30-21-34(56-50(69)57-37-27-52-41-9-11-54-63(41)44(37)31-23-39(70-2)45(72-4)40(24-31)71-3)26-53-46(30)62-29-33(25-55-62)47(66)51-12-18-74-20-19-73-17-10-43(65)60-15-13-59(14-16-60)35-5-6-36-32(22-35)28-61(49(36)68)38-7-8-42(64)58-48(38)67/h5-6,9,11,21-27,29,38H,7-8,10,12-20,28H2,1-4H3,(H,51,66)(H2,56,57,69)(H,58,64,67)
InChIKeyOLWFCFZNHQZVQC-UHFFFAOYSA-N
XLogP3.22
TPSA267.31 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.07
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-1-[3-methyl-5-[[7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-1-[3-methyl-5-[[7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazole-4-carboxamide?
The IUPAC name of N-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-1-[3-methyl-5-[[7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazole-4-carboxamide (CID 169161947) is N-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-1-[3-methyl-5-[[7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-1-[3-methyl-5-[[7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-1-[3-methyl-5-[[7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazole-4-carboxamide is COc1cc(-c2c(NC(=O)Nc3cnc(-n4cc(C(=O)NCCOCCOCCC(=O)N5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)cn4)c(C)c3)cnc3ccnn23)cc(OC)c1OC.
What is the InChIKey of N-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-1-[3-methyl-5-[[7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazole-4-carboxamide?
The InChIKey is OLWFCFZNHQZVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55N13O11/c1-30-21-34(56-50(69)57-37-27-52-41-9-11-54-63(41)44(37)31-23-39(70-2)45(72-4)40(24-31)71-3)26-53-46(30)62-29-33(25-55-62)47(66)51-12-18-74-20-19-73-17-10-43(65)60-15-13-59(14-16-60)35-5-6-36-32(22-35)28-61(49(36)68)38-7-8-42(64)58-48(38)67/h5-6,9,11,21-27,29,38H,7-8,10,12-20,28H2,1-4H3,(H,51,66)(H2,56,57,69)(H,58,64,67).
What are the key properties of N-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-1-[3-methyl-5-[[7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazole-4-carboxamide?
N-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-1-[3-methyl-5-[[7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 1014.07 g/mol, XLogP of 3.22, 19 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-1-[3-methyl-5-[[7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 169161947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).