2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]-methylamino]ethyl 4-[[3-[methylamino(phenyl)methyl]phenoxy]methyl]benzoate

C44H44N4O7 — CID 134287874

About 2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]-methylamino]ethyl 4-[[3-[methylamino(phenyl)methyl]phenoxy]methyl]benzoate

2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]-methylamino]ethyl 4-[[3-[methylamino(phenyl)methyl]phenoxy]methyl]benzoate (PubChem CID 134287874) has the molecular formula C44H44N4O7 and a molecular weight of 740.86 g/mol. Its IUPAC name is 2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]-methylamino]ethyl 4-[[3-[methylamino(phenyl)methyl]phenoxy]methyl]benzoate.

Molecular Properties

• Compound Name: 2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]-methylamino]ethyl 4-[[3-[methylamino(phenyl)methyl]phenoxy]methyl]benzoate
• PubChem CID: 134287874
• Molecular Formula: C44H44N4O7
• Molecular Weight: 740.86 g/mol
• Exact Mass: 740.32
• IUPAC Name: 2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]-methylamino]ethyl 4-[[3-[methylamino(phenyl)methyl]phenoxy]methyl]benzoate
• SMILES: CNC(c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCN(C)C(=O)c3ccc(CNCC(O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)cc2)c1
• InChI: InChI=1S/C44H44N4O7/c1-45-41(31-7-4-3-5-8-31)34-9-6-10-35(25-34)55-28-30-13-17-33(18-14-30)44(53)54-24-23-48(2)43(52)32-15-11-29(12-16-32)26-46-27-39(50)36-19-21-38(49)42-37(36)20-22-40(51)47-42/h3-22,25,39,41,45-46,49-50H,23-24,26-28H2,1-2H3,(H,47,51)
• InChIKey: UMTMCHAEDISDBU-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 153.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.86
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]-methylamino]ethyl 4-[[3-[methylamino(phenyl)methyl]phenoxy]methyl]benzoate?

The IUPAC name of 2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]-methylamino]ethyl 4-[[3-[methylamino(phenyl)methyl]phenoxy]methyl]benzoate (CID 134287874) is 2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]-methylamino]ethyl 4-[[3-[methylamino(phenyl)methyl]phenoxy]methyl]benzoate.

What is the SMILES notation for 2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]-methylamino]ethyl 4-[[3-[methylamino(phenyl)methyl]phenoxy]methyl]benzoate?

The canonical SMILES for 2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]-methylamino]ethyl 4-[[3-[methylamino(phenyl)methyl]phenoxy]methyl]benzoate is CNC(c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCN(C)C(=O)c3ccc(CNCC(O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)cc2)c1.

What is the InChIKey of 2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]-methylamino]ethyl 4-[[3-[methylamino(phenyl)methyl]phenoxy]methyl]benzoate?

The InChIKey is UMTMCHAEDISDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N4O7/c1-45-41(31-7-4-3-5-8-31)34-9-6-10-35(25-34)55-28-30-13-17-33(18-14-30)44(53)54-24-23-48(2)43(52)32-15-11-29(12-16-32)26-46-27-39(50)36-19-21-38(49)42-37(36)20-22-40(51)47-42/h3-22,25,39,41,45-46,49-50H,23-24,26-28H2,1-2H3,(H,47,51).

What are the key properties of 2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]-methylamino]ethyl 4-[[3-[methylamino(phenyl)methyl]phenoxy]methyl]benzoate?

2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]-methylamino]ethyl 4-[[3-[methylamino(phenyl)methyl]phenoxy]methyl]benzoate has a molecular weight of 740.86 g/mol, XLogP of 5.87, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]-methylamino]ethyl 4-[[3-[methylamino(phenyl)methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 134287874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).