3-[4-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

C41H49N11O6 — CID 146558525

IUPAC3-[4-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
SMILESCN1CCN([C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(C5CCN(CCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4)n3)C2)C1=O
InChIInChI=1S/C41H49N11O6/c1-48-21-22-51(41(48)58)28-5-3-18-50(24-28)32-23-44-35(36(42)54)37(46-32)45-27-10-8-25(9-11-27)26-14-19-49(20-15-26)17-4-16-43-30-7-2-6-29-34(30)40(57)52(39(29)56)31-12-13-33(53)47-38(31)55/h2,6-11,23,26,28,31,43H,3-5,12-22,24H2,1H3,(H2,42,54)(H,45,46)(H,47,53,55)/t28-,31?/m1/s1
InChIKeyFCQXHLPMLGYZHN-ZZTVPSNHSA-N
MW791.91 g/mol
LogP2.74
Rot. Bonds12

About 3-[4-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

3-[4-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 146558525) has the molecular formula C41H49N11O6 and a molecular weight of 791.91 g/mol. Its IUPAC name is 3-[4-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[4-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
PubChem CID146558525
Molecular FormulaC41H49N11O6
Molecular Weight791.91 g/mol
Exact Mass791.39
IUPAC Name3-[4-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
SMILESCN1CCN([C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(C5CCN(CCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4)n3)C2)C1=O
InChIInChI=1S/C41H49N11O6/c1-48-21-22-51(41(48)58)28-5-3-18-50(24-28)32-23-44-35(36(42)54)37(46-32)45-27-10-8-25(9-11-27)26-14-19-49(20-15-26)17-4-16-43-30-7-2-6-29-34(30)40(57)52(39(29)56)31-12-13-33(53)47-38(31)55/h2,6-11,23,26,28,31,43H,3-5,12-22,24H2,1H3,(H2,42,54)(H,45,46)(H,47,53,55)/t28-,31?/m1/s1
InChIKeyFCQXHLPMLGYZHN-ZZTVPSNHSA-N
XLogP2.74
TPSA206.51 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.91
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[4-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-[4-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (CID 146558525) is 3-[4-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[4-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-[4-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is CN1CCN([C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(C5CCN(CCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4)n3)C2)C1=O.
What is the InChIKey of 3-[4-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is FCQXHLPMLGYZHN-ZZTVPSNHSA-N. The full InChI is InChI=1S/C41H49N11O6/c1-48-21-22-51(41(48)58)28-5-3-18-50(24-28)32-23-44-35(36(42)54)37(46-32)45-27-10-8-25(9-11-27)26-14-19-49(20-15-26)17-4-16-43-30-7-2-6-29-34(30)40(57)52(39(29)56)31-12-13-33(53)47-38(31)55/h2,6-11,23,26,28,31,43H,3-5,12-22,24H2,1H3,(H2,42,54)(H,45,46)(H,47,53,55)/t28-,31?/m1/s1.
What are the key properties of 3-[4-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?
3-[4-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 791.91 g/mol, XLogP of 2.74, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 146558525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).