3-[7-[4-[4-[4-[[3-[amino(hydroxy)methyl]-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-4-methylpiperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C43H56N10O5 — CID 170022031

About 3-[7-[4-[4-[4-[[3-[amino(hydroxy)methyl]-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-4-methylpiperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[4-[4-[4-[[3-[amino(hydroxy)methyl]-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-4-methylpiperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170022031) has the molecular formula C43H56N10O5 and a molecular weight of 792.99 g/mol. Its IUPAC name is 3-[7-[4-[4-[4-[[3-[amino(hydroxy)methyl]-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-4-methylpiperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-[4-[4-[[3-[amino(hydroxy)methyl]-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-4-methylpiperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170022031
• Molecular Formula: C43H56N10O5
• Molecular Weight: 792.99 g/mol
• Exact Mass: 792.44
• IUPAC Name: 3-[7-[4-[4-[4-[[3-[amino(hydroxy)methyl]-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-4-methylpiperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CN1CCN([C@@H]2CCCN(c3cnc(C(N)O)c(Nc4ccc(C5(C)CCN(CCCCc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)cc4)n3)C2)C1=O
• InChI: InChI=1S/C43H56N10O5/c1-43(17-21-50(22-18-43)19-4-3-7-28-8-5-10-32-33(28)27-53(41(32)57)34-15-16-36(54)48-40(34)56)29-11-13-30(14-12-29)46-39-37(38(44)55)45-25-35(47-39)51-20-6-9-31(26-51)52-24-23-49(2)42(52)58/h5,8,10-14,25,31,34,38,55H,3-4,6-7,9,15-24,26-27,44H2,1-2H3,(H,46,47)(H,48,54,56)/t31-,34?,38?/m1/s1
• InChIKey: FGEDOGIYTCTKPQ-OCADRRKOSA-N
• XLogP: 3.64
• TPSA: 180.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.99
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-[4-[4-[[3-[amino(hydroxy)methyl]-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-4-methylpiperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[4-[4-[4-[[3-[amino(hydroxy)methyl]-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-4-methylpiperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170022031) is 3-[7-[4-[4-[4-[[3-[amino(hydroxy)methyl]-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-4-methylpiperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[4-[4-[4-[[3-[amino(hydroxy)methyl]-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-4-methylpiperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[4-[4-[4-[[3-[amino(hydroxy)methyl]-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-4-methylpiperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN1CCN([C@@H]2CCCN(c3cnc(C(N)O)c(Nc4ccc(C5(C)CCN(CCCCc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)cc4)n3)C2)C1=O.

What is the InChIKey of 3-[7-[4-[4-[4-[[3-[amino(hydroxy)methyl]-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-4-methylpiperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is FGEDOGIYTCTKPQ-OCADRRKOSA-N. The full InChI is InChI=1S/C43H56N10O5/c1-43(17-21-50(22-18-43)19-4-3-7-28-8-5-10-32-33(28)27-53(41(32)57)34-15-16-36(54)48-40(34)56)29-11-13-30(14-12-29)46-39-37(38(44)55)45-25-35(47-39)51-20-6-9-31(26-51)52-24-23-49(2)42(52)58/h5,8,10-14,25,31,34,38,55H,3-4,6-7,9,15-24,26-27,44H2,1-2H3,(H,46,47)(H,48,54,56)/t31-,34?,38?/m1/s1.

What are the key properties of 3-[7-[4-[4-[4-[[3-[amino(hydroxy)methyl]-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-4-methylpiperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[4-[4-[4-[[3-[amino(hydroxy)methyl]-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-4-methylpiperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 792.99 g/mol, XLogP of 3.64, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[4-[4-[[3-[amino(hydroxy)methyl]-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-4-methylpiperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170022031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).