2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide

C49H59N11O12 — CID 155392710

IUPAC2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCOCCOCCOCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C49H59N11O12/c1-30-35-27-53-49(56-44(35)59(32-6-3-4-7-32)47(67)42(30)31(2)61)54-38-12-10-33(26-52-38)58-18-16-57(17-19-58)28-40(63)50-14-20-69-22-24-71-25-23-70-21-15-51-41(64)29-72-37-9-5-8-34-43(37)48(68)60(46(34)66)36-11-13-39(62)55-45(36)65/h5,8-10,12,26-27,32,36H,3-4,6-7,11,13-25,28-29H2,1-2H3,(H,50,63)(H,51,64)(H,55,62,65)(H,52,53,54,56)
InChIKeyWIBYSQOAEHEXJZ-UHFFFAOYSA-N
MW994.08 g/mol
LogP1.44
Rot. Bonds23

About 2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide

2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide (PubChem CID 155392710) has the molecular formula C49H59N11O12 and a molecular weight of 994.08 g/mol. Its IUPAC name is 2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide
PubChem CID155392710
Molecular FormulaC49H59N11O12
Molecular Weight994.08 g/mol
Exact Mass993.43
IUPAC Name2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCOCCOCCOCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C49H59N11O12/c1-30-35-27-53-49(56-44(35)59(32-6-3-4-7-32)47(67)42(30)31(2)61)54-38-12-10-33(26-52-38)58-18-16-57(17-19-58)28-40(63)50-14-20-69-22-24-71-25-23-70-21-15-51-41(64)29-72-37-9-5-8-34-43(37)48(68)60(46(34)66)36-11-13-39(62)55-45(36)65/h5,8-10,12,26-27,32,36H,3-4,6-7,11,13-25,28-29H2,1-2H3,(H,50,63)(H,51,64)(H,55,62,65)(H,52,53,54,56)
InChIKeyWIBYSQOAEHEXJZ-UHFFFAOYSA-N
XLogP1.44
TPSA274.92 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.08
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide?
The IUPAC name of 2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide (CID 155392710) is 2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide.
What is the SMILES notation for 2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide?
The canonical SMILES for 2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCOCCOCCOCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O.
What is the InChIKey of 2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide?
The InChIKey is WIBYSQOAEHEXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H59N11O12/c1-30-35-27-53-49(56-44(35)59(32-6-3-4-7-32)47(67)42(30)31(2)61)54-38-12-10-33(26-52-38)58-18-16-57(17-19-58)28-40(63)50-14-20-69-22-24-71-25-23-70-21-15-51-41(64)29-72-37-9-5-8-34-43(37)48(68)60(46(34)66)36-11-13-39(62)55-45(36)65/h5,8-10,12,26-27,32,36H,3-4,6-7,11,13-25,28-29H2,1-2H3,(H,50,63)(H,51,64)(H,55,62,65)(H,52,53,54,56).
What are the key properties of 2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide?
2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide has a molecular weight of 994.08 g/mol, XLogP of 1.44, 23 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 155392710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).