3-[4-[4-[2-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

C45H56N12O5 — CID 170391046

About 3-[4-[4-[2-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

3-[4-[4-[2-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 170391046) has the molecular formula C45H56N12O5 and a molecular weight of 845.02 g/mol. Its IUPAC name is 3-[4-[4-[2-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[4-[2-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 170391046
• Molecular Formula: C45H56N12O5
• Molecular Weight: 845.02 g/mol
• Exact Mass: 844.45
• IUPAC Name: 3-[4-[4-[2-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
• SMILES: C=C1CCC(N2C(=O)c3ccc(N4CCC(CCN5CCN(c6ccc(Nc7nc(N8CCC[C@@H](N9CCN(C)C9=O)C8)cnc7C(N)=O)cc6)CC5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C45H56N12O5/c1-29-5-12-37(42(59)48-29)57-43(60)35-11-10-33(26-36(35)44(57)61)53-18-14-30(15-19-53)13-17-52-21-23-54(24-22-52)32-8-6-31(7-9-32)49-41-39(40(46)58)47-27-38(50-41)55-16-3-4-34(28-55)56-25-20-51(2)45(56)62/h6-11,26-27,30,34,37H,1,3-5,12-25,28H2,2H3,(H2,46,58)(H,48,59)(H,49,50)/t34-,37?/m1/s1
• InChIKey: FWMIFUQZERJTCI-UPWULBAVSA-N
• XLogP: 3.47
• TPSA: 183.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.02
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of 3-[4-[4-[2-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (CID 170391046) is 3-[4-[4-[2-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-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-[4-[2-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3-[4-[4-[2-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is C=C1CCC(N2C(=O)c3ccc(N4CCC(CCN5CCN(c6ccc(Nc7nc(N8CCC[C@@H](N9CCN(C)C9=O)C8)cnc7C(N)=O)cc6)CC5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 3-[4-[4-[2-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The InChIKey is FWMIFUQZERJTCI-UPWULBAVSA-N. The full InChI is InChI=1S/C45H56N12O5/c1-29-5-12-37(42(59)48-29)57-43(60)35-11-10-33(26-36(35)44(57)61)53-18-14-30(15-19-53)13-17-52-21-23-54(24-22-52)32-8-6-31(7-9-32)49-41-39(40(46)58)47-27-38(50-41)55-16-3-4-34(28-55)56-25-20-51(2)45(56)62/h6-11,26-27,30,34,37H,1,3-5,12-25,28H2,2H3,(H2,46,58)(H,48,59)(H,49,50)/t34-,37?/m1/s1.

What are the key properties of 3-[4-[4-[2-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

3-[4-[4-[2-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 845.02 g/mol, XLogP of 3.47, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 170391046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).