1-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-4-[3-[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]-2,2-bis[[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]methyl]propoxy]-3-hydroxybutane-1,2-dione

C113H140N8O24 — CID 129174730

About 1-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-4-[3-[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]-2,2-bis[[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]methyl]propoxy]-3-hydroxybutane-1,2-dione

1-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-4-[3-[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]-2,2-bis[[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]methyl]propoxy]-3-hydroxybutane-1,2-dione (PubChem CID 129174730) has the molecular formula C113H140N8O24 and a molecular weight of 1994.39 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-4-[3-[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]-2,2-bis[[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]methyl]propoxy]-3-hydroxybutane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-4-[3-[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]-2,2-bis[[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]methyl]propoxy]-3-hydroxybutane-1,2-dione
• PubChem CID: 129174730
• Molecular Formula: C113H140N8O24
• Molecular Weight: 1994.39 g/mol
• Exact Mass: 1993.00
• IUPAC Name: 1-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-4-[3-[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]-2,2-bis[[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]methyl]propoxy]-3-hydroxybutane-1,2-dione
• SMILES: CCC(Cc1ccc(C(=O)C(=O)C(O)COCC(COCC(O)C(=O)C(=O)c2ccc(CC(CC)(C(=O)c3ccc(N4CCOCC4)cc3)N(C)C)cc2)(COCC(O)C(=O)C(=O)c2ccc(CC(CC)(C(=O)c3ccc(N4CCOCC4)cc3)N(C)C)cc2)COCC(O)C(=O)C(=O)c2ccc(CC(CC)(C(=O)c3ccc(N4CCOCC4)cc3)N(C)C)cc2)cc1)(C(=O)c1ccc(N2CCOCC2)cc1)N(C)C
• InChI: InChI=1S/C113H140N8O24/c1-13-110(114(5)6,105(134)85-33-41-89(42-34-85)118-49-57-138-58-50-118)65-77-17-25-81(26-18-77)97(126)101(130)93(122)69-142-73-109(74-143-70-94(123)102(131)98(127)82-27-19-78(20-28-82)66-111(14-2,115(7)8)106(135)86-35-43-90(44-36-86)119-51-59-139-60-52-119,75-144-71-95(124)103(132)99(128)83-29-21-79(22-30-83)67-112(15-3,116(9)10)107(136)87-37-45-91(46-38-87)120-53-61-140-62-54-120)76-145-72-96(125)104(133)100(129)84-31-23-80(24-32-84)68-113(16-4,117(11)12)108(137)88-39-47-92(48-40-88)121-55-63-141-64-56-121/h17-48,93-96,122-125H,13-16,49-76H2,1-12H3
• InChIKey: XNJBECYKGXCNBY-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 385.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 56
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1994.39
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-4-[3-[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]-2,2-bis[[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]methyl]propoxy]-3-hydroxybutane-1,2-dione?

The IUPAC name of 1-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-4-[3-[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]-2,2-bis[[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]methyl]propoxy]-3-hydroxybutane-1,2-dione (CID 129174730) is 1-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-4-[3-[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]-2,2-bis[[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]methyl]propoxy]-3-hydroxybutane-1,2-dione.

What is the SMILES notation for 1-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-4-[3-[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]-2,2-bis[[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]methyl]propoxy]-3-hydroxybutane-1,2-dione?

The canonical SMILES for 1-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-4-[3-[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]-2,2-bis[[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]methyl]propoxy]-3-hydroxybutane-1,2-dione is CCC(Cc1ccc(C(=O)C(=O)C(O)COCC(COCC(O)C(=O)C(=O)c2ccc(CC(CC)(C(=O)c3ccc(N4CCOCC4)cc3)N(C)C)cc2)(COCC(O)C(=O)C(=O)c2ccc(CC(CC)(C(=O)c3ccc(N4CCOCC4)cc3)N(C)C)cc2)COCC(O)C(=O)C(=O)c2ccc(CC(CC)(C(=O)c3ccc(N4CCOCC4)cc3)N(C)C)cc2)cc1)(C(=O)c1ccc(N2CCOCC2)cc1)N(C)C.

What is the InChIKey of 1-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-4-[3-[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]-2,2-bis[[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]methyl]propoxy]-3-hydroxybutane-1,2-dione?

The InChIKey is XNJBECYKGXCNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C113H140N8O24/c1-13-110(114(5)6,105(134)85-33-41-89(42-34-85)118-49-57-138-58-50-118)65-77-17-25-81(26-18-77)97(126)101(130)93(122)69-142-73-109(74-143-70-94(123)102(131)98(127)82-27-19-78(20-28-82)66-111(14-2,115(7)8)106(135)86-35-43-90(44-36-86)119-51-59-139-60-52-119,75-144-71-95(124)103(132)99(128)83-29-21-79(22-30-83)67-112(15-3,116(9)10)107(136)87-37-45-91(46-38-87)120-53-61-140-62-54-120)76-145-72-96(125)104(133)100(129)84-31-23-80(24-32-84)68-113(16-4,117(11)12)108(137)88-39-47-92(48-40-88)121-55-63-141-64-56-121/h17-48,93-96,122-125H,13-16,49-76H2,1-12H3.

What are the key properties of 1-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-4-[3-[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]-2,2-bis[[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]methyl]propoxy]-3-hydroxybutane-1,2-dione?

1-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-4-[3-[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]-2,2-bis[[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]methyl]propoxy]-3-hydroxybutane-1,2-dione has a molecular weight of 1994.39 g/mol, XLogP of 9.18, 56 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-4-[3-[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]-2,2-bis[[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]methyl]propoxy]-3-hydroxybutane-1,2-dione is sourced from PubChem (CID 129174730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).