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

C44H53N11O6 — CID 146558861

IUPAC3-[4-[1-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]-4-methylpiperidin-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(C5(C)CCN(C[C@H]6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)cc4)n3)C2)C1=O
InChIInChI=1S/C44H53N11O6/c1-44(28-5-7-29(8-6-28)47-39-37(38(45)57)46-23-35(48-39)53-16-3-4-31(26-53)54-21-20-50(2)43(54)61)14-18-51(19-15-44)24-27-13-17-52(25-27)30-9-10-32-33(22-30)42(60)55(41(32)59)34-11-12-36(56)49-40(34)58/h5-10,22-23,27,31,34H,3-4,11-21,24-26H2,1-2H3,(H2,45,57)(H,47,48)(H,49,56,58)/t27-,31-,34?/m1/s1
InChIKeyWIXGTYZXQCOTOO-GGVLPMQQSA-N
MW831.98 g/mol
LogP2.94
Rot. Bonds10

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

3-[4-[1-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]-4-methylpiperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 146558861) has the molecular formula C44H53N11O6 and a molecular weight of 831.98 g/mol. Its IUPAC name is 3-[4-[1-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]-4-methylpiperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[4-[1-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]-4-methylpiperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
PubChem CID146558861
Molecular FormulaC44H53N11O6
Molecular Weight831.98 g/mol
Exact Mass831.42
IUPAC Name3-[4-[1-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]-4-methylpiperidin-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(C5(C)CCN(C[C@H]6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)cc4)n3)C2)C1=O
InChIInChI=1S/C44H53N11O6/c1-44(28-5-7-29(8-6-28)47-39-37(38(45)57)46-23-35(48-39)53-16-3-4-31(26-53)54-21-20-50(2)43(54)61)14-18-51(19-15-44)24-27-13-17-52(25-27)30-9-10-32-33(22-30)42(60)55(41(32)59)34-11-12-36(56)49-40(34)58/h5-10,22-23,27,31,34H,3-4,11-21,24-26H2,1-2H3,(H2,45,57)(H,47,48)(H,49,56,58)/t27-,31-,34?/m1/s1
InChIKeyWIXGTYZXQCOTOO-GGVLPMQQSA-N
XLogP2.94
TPSA197.72 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.98
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[4-[1-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]-4-methylpiperidin-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-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]-4-methylpiperidin-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-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]-4-methylpiperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (CID 146558861) is 3-[4-[1-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]-4-methylpiperidin-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-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]-4-methylpiperidin-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-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]-4-methylpiperidin-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(C5(C)CCN(C[C@H]6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)cc4)n3)C2)C1=O.
What is the InChIKey of 3-[4-[1-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]-4-methylpiperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is WIXGTYZXQCOTOO-GGVLPMQQSA-N. The full InChI is InChI=1S/C44H53N11O6/c1-44(28-5-7-29(8-6-28)47-39-37(38(45)57)46-23-35(48-39)53-16-3-4-31(26-53)54-21-20-50(2)43(54)61)14-18-51(19-15-44)24-27-13-17-52(25-27)30-9-10-32-33(22-30)42(60)55(41(32)59)34-11-12-36(56)49-40(34)58/h5-10,22-23,27,31,34H,3-4,11-21,24-26H2,1-2H3,(H2,45,57)(H,47,48)(H,49,56,58)/t27-,31-,34?/m1/s1.
What are the key properties of 3-[4-[1-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]-4-methylpiperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?
3-[4-[1-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]-4-methylpiperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 831.98 g/mol, XLogP of 2.94, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]-4-methylpiperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 146558861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).