N-[[6-[3-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propylamino]ethoxy]-4-pyridinyl]phenyl]pyrido[3,2-c]pyridazin-3-yl]methyl]-4-methyl-3-methylsulfonylbenzamide;molecular hydrogen

C46H51N9O7S — CID 164907046

About N-[[6-[3-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propylamino]ethoxy]-4-pyridinyl]phenyl]pyrido[3,2-c]pyridazin-3-yl]methyl]-4-methyl-3-methylsulfonylbenzamide;molecular hydrogen

N-[[6-[3-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propylamino]ethoxy]-4-pyridinyl]phenyl]pyrido[3,2-c]pyridazin-3-yl]methyl]-4-methyl-3-methylsulfonylbenzamide;molecular hydrogen (PubChem CID 164907046) has the molecular formula C46H51N9O7S and a molecular weight of 874.04 g/mol. Its IUPAC name is N-[[6-[3-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propylamino]ethoxy]-4-pyridinyl]phenyl]pyrido[3,2-c]pyridazin-3-yl]methyl]-4-methyl-3-methylsulfonylbenzamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[[6-[3-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propylamino]ethoxy]-4-pyridinyl]phenyl]pyrido[3,2-c]pyridazin-3-yl]methyl]-4-methyl-3-methylsulfonylbenzamide;molecular hydrogen
• PubChem CID: 164907046
• Molecular Formula: C46H51N9O7S
• Molecular Weight: 874.04 g/mol
• Exact Mass: 873.36
• IUPAC Name: N-[[6-[3-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propylamino]ethoxy]-4-pyridinyl]phenyl]pyrido[3,2-c]pyridazin-3-yl]methyl]-4-methyl-3-methylsulfonylbenzamide;molecular hydrogen
• SMILES: Cc1ccc(C(=O)NCc2cc3nc(-c4cccc(-c5ccnc(OCCNCCCc6cccc7c6n(C)c(=O)n7C6CCC(=O)NC6=O)c5)c4)ccc3nn2)cc1S(C)(=O)=O.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C46H45N9O7S.3H2/c1-28-12-13-33(24-40(28)63(3,60)61)44(57)49-27-34-26-37-36(53-52-34)15-14-35(50-37)32-9-4-8-30(23-32)31-18-20-48-42(25-31)62-22-21-47-19-6-10-29-7-5-11-38-43(29)54(2)46(59)55(38)39-16-17-41(56)51-45(39)58;;;/h4-5,7-9,11-15,18,20,23-26,39,47H,6,10,16-17,19,21-22,27H2,1-3H3,(H,49,57)(H,51,56,58);3*1H
• InChIKey: QALLLUUTUVVIDU-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 209.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.04
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[6-[3-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propylamino]ethoxy]-4-pyridinyl]phenyl]pyrido[3,2-c]pyridazin-3-yl]methyl]-4-methyl-3-methylsulfonylbenzamide;molecular hydrogen?

The IUPAC name of N-[[6-[3-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propylamino]ethoxy]-4-pyridinyl]phenyl]pyrido[3,2-c]pyridazin-3-yl]methyl]-4-methyl-3-methylsulfonylbenzamide;molecular hydrogen (CID 164907046) is N-[[6-[3-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propylamino]ethoxy]-4-pyridinyl]phenyl]pyrido[3,2-c]pyridazin-3-yl]methyl]-4-methyl-3-methylsulfonylbenzamide;molecular hydrogen.

What is the SMILES notation for N-[[6-[3-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propylamino]ethoxy]-4-pyridinyl]phenyl]pyrido[3,2-c]pyridazin-3-yl]methyl]-4-methyl-3-methylsulfonylbenzamide;molecular hydrogen?

The canonical SMILES for N-[[6-[3-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propylamino]ethoxy]-4-pyridinyl]phenyl]pyrido[3,2-c]pyridazin-3-yl]methyl]-4-methyl-3-methylsulfonylbenzamide;molecular hydrogen is Cc1ccc(C(=O)NCc2cc3nc(-c4cccc(-c5ccnc(OCCNCCCc6cccc7c6n(C)c(=O)n7C6CCC(=O)NC6=O)c5)c4)ccc3nn2)cc1S(C)(=O)=O.[H][H].[H][H].[H][H].

What is the InChIKey of N-[[6-[3-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propylamino]ethoxy]-4-pyridinyl]phenyl]pyrido[3,2-c]pyridazin-3-yl]methyl]-4-methyl-3-methylsulfonylbenzamide;molecular hydrogen?

The InChIKey is QALLLUUTUVVIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45N9O7S.3H2/c1-28-12-13-33(24-40(28)63(3,60)61)44(57)49-27-34-26-37-36(53-52-34)15-14-35(50-37)32-9-4-8-30(23-32)31-18-20-48-42(25-31)62-22-21-47-19-6-10-29-7-5-11-38-43(29)54(2)46(59)55(38)39-16-17-41(56)51-45(39)58;;;/h4-5,7-9,11-15,18,20,23-26,39,47H,6,10,16-17,19,21-22,27H2,1-3H3,(H,49,57)(H,51,56,58);3*1H.

What are the key properties of N-[[6-[3-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propylamino]ethoxy]-4-pyridinyl]phenyl]pyrido[3,2-c]pyridazin-3-yl]methyl]-4-methyl-3-methylsulfonylbenzamide;molecular hydrogen?

N-[[6-[3-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propylamino]ethoxy]-4-pyridinyl]phenyl]pyrido[3,2-c]pyridazin-3-yl]methyl]-4-methyl-3-methylsulfonylbenzamide;molecular hydrogen has a molecular weight of 874.04 g/mol, XLogP of 5.37, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[3-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propylamino]ethoxy]-4-pyridinyl]phenyl]pyrido[3,2-c]pyridazin-3-yl]methyl]-4-methyl-3-methylsulfonylbenzamide;molecular hydrogen is sourced from PubChem (CID 164907046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).