3-[4-[3-[(2R)-2-[2-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methyl-methylamino]ethyl]morpholin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C44H54N10O5 — CID 167386870

About 3-[4-[3-[(2R)-2-[2-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methyl-methylamino]ethyl]morpholin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[3-[(2R)-2-[2-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methyl-methylamino]ethyl]morpholin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 167386870) has the molecular formula C44H54N10O5 and a molecular weight of 802.98 g/mol. Its IUPAC name is 3-[4-[3-[(2R)-2-[2-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methyl-methylamino]ethyl]morpholin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[3-[(2R)-2-[2-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methyl-methylamino]ethyl]morpholin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 167386870
• Molecular Formula: C44H54N10O5
• Molecular Weight: 802.98 g/mol
• Exact Mass: 802.43
• IUPAC Name: 3-[4-[3-[(2R)-2-[2-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methyl-methylamino]ethyl]morpholin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CN(CC[C@@H]1CN(CCCc2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CCO1)Cc1ccc(N2CCN(c3cc(-c4ccccc4O)nnc3N)CC2)cc1
• InChI: InChI=1S/C44H54N10O5/c1-49(28-30-12-14-32(15-13-30)52-21-23-53(24-22-52)38-27-35(47-48-42(38)45)34-9-3-4-11-39(34)55)20-18-33-29-51(25-26-59-33)19-6-8-31-7-5-10-36-41(31)50(2)44(58)54(36)37-16-17-40(56)46-43(37)57/h3-5,7,9-15,27,33,37,55H,6,8,16-26,28-29H2,1-2H3,(H2,45,48)(H,46,56,57)/t33-,37?/m1/s1
• InChIKey: GKLDYISYUNACDQ-VCIADJTKSA-N
• XLogP: 3.54
• TPSA: 167.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.98
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(2R)-2-[2-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methyl-methylamino]ethyl]morpholin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[3-[(2R)-2-[2-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methyl-methylamino]ethyl]morpholin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 167386870) is 3-[4-[3-[(2R)-2-[2-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methyl-methylamino]ethyl]morpholin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[3-[(2R)-2-[2-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methyl-methylamino]ethyl]morpholin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[3-[(2R)-2-[2-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methyl-methylamino]ethyl]morpholin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CN(CC[C@@H]1CN(CCCc2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CCO1)Cc1ccc(N2CCN(c3cc(-c4ccccc4O)nnc3N)CC2)cc1.

What is the InChIKey of 3-[4-[3-[(2R)-2-[2-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methyl-methylamino]ethyl]morpholin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is GKLDYISYUNACDQ-VCIADJTKSA-N. The full InChI is InChI=1S/C44H54N10O5/c1-49(28-30-12-14-32(15-13-30)52-21-23-53(24-22-52)38-27-35(47-48-42(38)45)34-9-3-4-11-39(34)55)20-18-33-29-51(25-26-59-33)19-6-8-31-7-5-10-36-41(31)50(2)44(58)54(36)37-16-17-40(56)46-43(37)57/h3-5,7,9-15,27,33,37,55H,6,8,16-26,28-29H2,1-2H3,(H2,45,48)(H,46,56,57)/t33-,37?/m1/s1.

What are the key properties of 3-[4-[3-[(2R)-2-[2-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methyl-methylamino]ethyl]morpholin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[3-[(2R)-2-[2-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methyl-methylamino]ethyl]morpholin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 802.98 g/mol, XLogP of 3.54, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[(2R)-2-[2-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methyl-methylamino]ethyl]morpholin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 167386870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).