2-(dimethylamino)ethyl 2-[3-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]phenyl]acetate

C34H41N3O7 — CID 163286448

About 2-(dimethylamino)ethyl 2-[3-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]phenyl]acetate

2-(dimethylamino)ethyl 2-[3-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]phenyl]acetate (PubChem CID 163286448) has the molecular formula C34H41N3O7 and a molecular weight of 603.72 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-[3-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]phenyl]acetate.

Molecular Properties

• Compound Name: 2-(dimethylamino)ethyl 2-[3-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]phenyl]acetate
• PubChem CID: 163286448
• Molecular Formula: C34H41N3O7
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.29
• IUPAC Name: 2-(dimethylamino)ethyl 2-[3-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]phenyl]acetate
• SMILES: CN(C)CCOC(=O)Cc1cccc(O)c1-c1cccc(OCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1
• InChI: InChI=1S/C34H41N3O7/c1-37(2)17-19-44-32(42)21-24-9-7-11-28(38)33(24)23-8-6-10-25(20-23)43-18-5-3-4-16-35-22-30(40)26-12-14-29(39)34-27(26)13-15-31(41)36-34/h6-15,20,30,35,38-40H,3-5,16-19,21-22H2,1-2H3,(H,36,41)/t30-/m0/s1
• InChIKey: FXNBQZAXDNCJHZ-PMERELPUSA-N
• XLogP: 4.13
• TPSA: 144.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2-[3-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]phenyl]acetate?

The IUPAC name of 2-(dimethylamino)ethyl 2-[3-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]phenyl]acetate (CID 163286448) is 2-(dimethylamino)ethyl 2-[3-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]phenyl]acetate.

What is the SMILES notation for 2-(dimethylamino)ethyl 2-[3-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]phenyl]acetate?

The canonical SMILES for 2-(dimethylamino)ethyl 2-[3-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]phenyl]acetate is CN(C)CCOC(=O)Cc1cccc(O)c1-c1cccc(OCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1.

What is the InChIKey of 2-(dimethylamino)ethyl 2-[3-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]phenyl]acetate?

The InChIKey is FXNBQZAXDNCJHZ-PMERELPUSA-N. The full InChI is InChI=1S/C34H41N3O7/c1-37(2)17-19-44-32(42)21-24-9-7-11-28(38)33(24)23-8-6-10-25(20-23)43-18-5-3-4-16-35-22-30(40)26-12-14-29(39)34-27(26)13-15-31(41)36-34/h6-15,20,30,35,38-40H,3-5,16-19,21-22H2,1-2H3,(H,36,41)/t30-/m0/s1.

What are the key properties of 2-(dimethylamino)ethyl 2-[3-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]phenyl]acetate?

2-(dimethylamino)ethyl 2-[3-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]phenyl]acetate has a molecular weight of 603.72 g/mol, XLogP of 4.13, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)ethyl 2-[3-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]phenyl]acetate is sourced from PubChem (CID 163286448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).