3-[[4-[4-(3,4-dihydropyridin-4-yl)-1-aza-3-azoniacyclobuta-2,3-dien-2-yl]-1-methylpiperidin-4-yl]amino]-N-[1-[4-[6-[2-[2-[6-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]benzamide

C57H76N9O9+ — CID 168970399

About 3-[[4-[4-(3,4-dihydropyridin-4-yl)-1-aza-3-azoniacyclobuta-2,3-dien-2-yl]-1-methylpiperidin-4-yl]amino]-N-[1-[4-[6-[2-[2-[6-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]benzamide

3-[[4-[4-(3,4-dihydropyridin-4-yl)-1-aza-3-azoniacyclobuta-2,3-dien-2-yl]-1-methylpiperidin-4-yl]amino]-N-[1-[4-[6-[2-[2-[6-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]benzamide (PubChem CID 168970399) has the molecular formula C57H76N9O9+ and a molecular weight of 1031.29 g/mol. Its IUPAC name is 3-[[4-[4-(3,4-dihydropyridin-4-yl)-1-aza-3-azoniacyclobuta-2,3-dien-2-yl]-1-methylpiperidin-4-yl]amino]-N-[1-[4-[6-[2-[2-[6-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[[4-[4-(3,4-dihydropyridin-4-yl)-1-aza-3-azoniacyclobuta-2,3-dien-2-yl]-1-methylpiperidin-4-yl]amino]-N-[1-[4-[6-[2-[2-[6-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]benzamide
• PubChem CID: 168970399
• Molecular Formula: C57H76N9O9+
• Molecular Weight: 1031.29 g/mol
• Exact Mass: 1030.58
• IUPAC Name: 3-[[4-[4-(3,4-dihydropyridin-4-yl)-1-aza-3-azoniacyclobuta-2,3-dien-2-yl]-1-methylpiperidin-4-yl]amino]-N-[1-[4-[6-[2-[2-[6-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]benzamide
• SMILES: CC(NC(=O)c1cccc(NC2(C3=[N+]=C(C4C=CN=CC4)N3)CCN(C)CC2)c1)c1ccc(OCCCCCCOCCOCCOCCCCCC(=O)Nc2cccc3c2CN(C2CCC(O)NC2=O)C3=O)cc1
• InChI: InChI=1S/C57H75N9O9/c1-40(59-53(69)43-12-10-13-44(38-43)64-57(25-29-65(2)30-26-57)56-62-52(63-56)42-23-27-58-28-24-42)41-17-19-45(20-18-41)75-33-9-4-3-7-31-72-34-36-74-37-35-73-32-8-5-6-16-50(67)60-48-15-11-14-46-47(48)39-66(55(46)71)49-21-22-51(68)61-54(49)70/h10-15,17-20,23,27-28,38,40,42,49,51,64,68H,3-9,16,21-22,24-26,29-37,39H2,1-2H3,(H3,59,60,61,67,69,70)/p+1
• InChIKey: KAPGLMGFVTXGPV-UHFFFAOYSA-O
• XLogP: 5.87
• TPSA: 218.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1031.29
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(3,4-dihydropyridin-4-yl)-1-aza-3-azoniacyclobuta-2,3-dien-2-yl]-1-methylpiperidin-4-yl]amino]-N-[1-[4-[6-[2-[2-[6-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]benzamide?

The IUPAC name of 3-[[4-[4-(3,4-dihydropyridin-4-yl)-1-aza-3-azoniacyclobuta-2,3-dien-2-yl]-1-methylpiperidin-4-yl]amino]-N-[1-[4-[6-[2-[2-[6-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]benzamide (CID 168970399) is 3-[[4-[4-(3,4-dihydropyridin-4-yl)-1-aza-3-azoniacyclobuta-2,3-dien-2-yl]-1-methylpiperidin-4-yl]amino]-N-[1-[4-[6-[2-[2-[6-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]benzamide.

What is the SMILES notation for 3-[[4-[4-(3,4-dihydropyridin-4-yl)-1-aza-3-azoniacyclobuta-2,3-dien-2-yl]-1-methylpiperidin-4-yl]amino]-N-[1-[4-[6-[2-[2-[6-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]benzamide?

The canonical SMILES for 3-[[4-[4-(3,4-dihydropyridin-4-yl)-1-aza-3-azoniacyclobuta-2,3-dien-2-yl]-1-methylpiperidin-4-yl]amino]-N-[1-[4-[6-[2-[2-[6-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]benzamide is CC(NC(=O)c1cccc(NC2(C3=[N+]=C(C4C=CN=CC4)N3)CCN(C)CC2)c1)c1ccc(OCCCCCCOCCOCCOCCCCCC(=O)Nc2cccc3c2CN(C2CCC(O)NC2=O)C3=O)cc1.

What is the InChIKey of 3-[[4-[4-(3,4-dihydropyridin-4-yl)-1-aza-3-azoniacyclobuta-2,3-dien-2-yl]-1-methylpiperidin-4-yl]amino]-N-[1-[4-[6-[2-[2-[6-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]benzamide?

The InChIKey is KAPGLMGFVTXGPV-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H75N9O9/c1-40(59-53(69)43-12-10-13-44(38-43)64-57(25-29-65(2)30-26-57)56-62-52(63-56)42-23-27-58-28-24-42)41-17-19-45(20-18-41)75-33-9-4-3-7-31-72-34-36-74-37-35-73-32-8-5-6-16-50(67)60-48-15-11-14-46-47(48)39-66(55(46)71)49-21-22-51(68)61-54(49)70/h10-15,17-20,23,27-28,38,40,42,49,51,64,68H,3-9,16,21-22,24-26,29-37,39H2,1-2H3,(H3,59,60,61,67,69,70)/p+1.

What are the key properties of 3-[[4-[4-(3,4-dihydropyridin-4-yl)-1-aza-3-azoniacyclobuta-2,3-dien-2-yl]-1-methylpiperidin-4-yl]amino]-N-[1-[4-[6-[2-[2-[6-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]benzamide?

3-[[4-[4-(3,4-dihydropyridin-4-yl)-1-aza-3-azoniacyclobuta-2,3-dien-2-yl]-1-methylpiperidin-4-yl]amino]-N-[1-[4-[6-[2-[2-[6-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]benzamide has a molecular weight of 1031.29 g/mol, XLogP of 5.87, 29 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-(3,4-dihydropyridin-4-yl)-1-aza-3-azoniacyclobuta-2,3-dien-2-yl]-1-methylpiperidin-4-yl]amino]-N-[1-[4-[6-[2-[2-[6-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]benzamide is sourced from PubChem (CID 168970399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).