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

C44H53N11O6 — CID 156551347

IUPAC3-[4-[1-[[(3S)-1-[2-(2,5-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-3-yl]methyl]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(C[C@@H]6CCCN(c7ccc8c(c7)C(=O)N(C7CC(=O)CNC7=O)C8=O)C6)CC5)cc4)n3)C2)C1=O
InChIInChI=1S/C44H53N11O6/c1-50-18-19-54(44(50)61)32-5-3-15-53(26-32)37-23-46-38(39(45)57)40(49-37)48-30-8-6-28(7-9-30)29-12-16-51(17-13-29)24-27-4-2-14-52(25-27)31-10-11-34-35(20-31)43(60)55(42(34)59)36-21-33(56)22-47-41(36)58/h6-11,20,23,27,29,32,36H,2-5,12-19,21-22,24-26H2,1H3,(H2,45,57)(H,47,58)(H,48,49)/t27-,32+,36?/m0/s1
InChIKeyMHWPNMQACLPGKC-ZGHMFFKMSA-N
MW831.98 g/mol
LogP2.80
Rot. Bonds10

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

3-[4-[1-[[(3S)-1-[2-(2,5-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 156551347) has the molecular formula C44H53N11O6 and a molecular weight of 831.98 g/mol. Its IUPAC name is 3-[4-[1-[[(3S)-1-[2-(2,5-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-3-yl]methyl]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-[[(3S)-1-[2-(2,5-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
PubChem CID156551347
Molecular FormulaC44H53N11O6
Molecular Weight831.98 g/mol
Exact Mass831.42
IUPAC Name3-[4-[1-[[(3S)-1-[2-(2,5-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-3-yl]methyl]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(C[C@@H]6CCCN(c7ccc8c(c7)C(=O)N(C7CC(=O)CNC7=O)C8=O)C6)CC5)cc4)n3)C2)C1=O
InChIInChI=1S/C44H53N11O6/c1-50-18-19-54(44(50)61)32-5-3-15-53(26-32)37-23-46-38(39(45)57)40(49-37)48-30-8-6-28(7-9-30)29-12-16-51(17-13-29)24-27-4-2-14-52(25-27)31-10-11-34-35(20-31)43(60)55(42(34)59)36-21-33(56)22-47-41(36)58/h6-11,20,23,27,29,32,36H,2-5,12-19,21-22,24-26H2,1H3,(H2,45,57)(H,47,58)(H,48,49)/t27-,32+,36?/m0/s1
InChIKeyMHWPNMQACLPGKC-ZGHMFFKMSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[4-[1-[[(3S)-1-[2-(2,5-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-3-yl]methyl]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-[[(3S)-1-[2-(2,5-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-3-yl]methyl]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-[[(3S)-1-[2-(2,5-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (CID 156551347) is 3-[4-[1-[[(3S)-1-[2-(2,5-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-3-yl]methyl]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-[[(3S)-1-[2-(2,5-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-3-yl]methyl]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-[[(3S)-1-[2-(2,5-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-3-yl]methyl]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(C[C@@H]6CCCN(c7ccc8c(c7)C(=O)N(C7CC(=O)CNC7=O)C8=O)C6)CC5)cc4)n3)C2)C1=O.
What is the InChIKey of 3-[4-[1-[[(3S)-1-[2-(2,5-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is MHWPNMQACLPGKC-ZGHMFFKMSA-N. The full InChI is InChI=1S/C44H53N11O6/c1-50-18-19-54(44(50)61)32-5-3-15-53(26-32)37-23-46-38(39(45)57)40(49-37)48-30-8-6-28(7-9-30)29-12-16-51(17-13-29)24-27-4-2-14-52(25-27)31-10-11-34-35(20-31)43(60)55(42(34)59)36-21-33(56)22-47-41(36)58/h6-11,20,23,27,29,32,36H,2-5,12-19,21-22,24-26H2,1H3,(H2,45,57)(H,47,58)(H,48,49)/t27-,32+,36?/m0/s1.
What are the key properties of 3-[4-[1-[[(3S)-1-[2-(2,5-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?
3-[4-[1-[[(3S)-1-[2-(2,5-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-3-yl]methyl]piperidin-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 2.80, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[[(3S)-1-[2-(2,5-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 156551347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).