(1-benzylpiperidin-4-yl)methyl 2-(2-chlorophenyl)-2-hydroxy-2-[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-4a,8a-dihydro-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]acetate

C43H50ClN3O7 — CID 167055220

About (1-benzylpiperidin-4-yl)methyl 2-(2-chlorophenyl)-2-hydroxy-2-[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-4a,8a-dihydro-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]acetate

(1-benzylpiperidin-4-yl)methyl 2-(2-chlorophenyl)-2-hydroxy-2-[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-4a,8a-dihydro-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]acetate (PubChem CID 167055220) has the molecular formula C43H50ClN3O7 and a molecular weight of 756.34 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl 2-(2-chlorophenyl)-2-hydroxy-2-[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-4a,8a-dihydro-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]acetate.

Molecular Properties

• Compound Name: (1-benzylpiperidin-4-yl)methyl 2-(2-chlorophenyl)-2-hydroxy-2-[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-4a,8a-dihydro-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]acetate
• PubChem CID: 167055220
• Molecular Formula: C43H50ClN3O7
• Molecular Weight: 756.34 g/mol
• Exact Mass: 755.33
• IUPAC Name: (1-benzylpiperidin-4-yl)methyl 2-(2-chlorophenyl)-2-hydroxy-2-[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-4a,8a-dihydro-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]acetate
• SMILES: O=C1C=CC2C(C(O)CNCCCCCOc3cccc(C(O)(C(=O)OCC4CCN(Cc5ccccc5)CC4)c4ccccc4Cl)c3)=CC=C(O)C2N1
• InChI: InChI=1S/C43H50ClN3O7/c44-37-15-6-5-14-36(37)43(52,42(51)54-29-31-20-23-47(24-21-31)28-30-10-3-1-4-11-30)32-12-9-13-33(26-32)53-25-8-2-7-22-45-27-39(49)34-16-18-38(48)41-35(34)17-19-40(50)46-41/h1,3-6,9-19,26,31,35,39,41,45,48-49,52H,2,7-8,20-25,27-29H2,(H,46,50)
• InChIKey: RBRVETWOXZWRPI-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 140.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.34
LogP ≤ 5	5.58
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 (1-benzylpiperidin-4-yl)methyl 2-(2-chlorophenyl)-2-hydroxy-2-[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-4a,8a-dihydro-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]acetate?

The IUPAC name of (1-benzylpiperidin-4-yl)methyl 2-(2-chlorophenyl)-2-hydroxy-2-[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-4a,8a-dihydro-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]acetate (CID 167055220) is (1-benzylpiperidin-4-yl)methyl 2-(2-chlorophenyl)-2-hydroxy-2-[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-4a,8a-dihydro-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]acetate.

What is the SMILES notation for (1-benzylpiperidin-4-yl)methyl 2-(2-chlorophenyl)-2-hydroxy-2-[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-4a,8a-dihydro-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]acetate?

The canonical SMILES for (1-benzylpiperidin-4-yl)methyl 2-(2-chlorophenyl)-2-hydroxy-2-[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-4a,8a-dihydro-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]acetate is O=C1C=CC2C(C(O)CNCCCCCOc3cccc(C(O)(C(=O)OCC4CCN(Cc5ccccc5)CC4)c4ccccc4Cl)c3)=CC=C(O)C2N1.

What is the InChIKey of (1-benzylpiperidin-4-yl)methyl 2-(2-chlorophenyl)-2-hydroxy-2-[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-4a,8a-dihydro-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]acetate?

The InChIKey is RBRVETWOXZWRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50ClN3O7/c44-37-15-6-5-14-36(37)43(52,42(51)54-29-31-20-23-47(24-21-31)28-30-10-3-1-4-11-30)32-12-9-13-33(26-32)53-25-8-2-7-22-45-27-39(49)34-16-18-38(48)41-35(34)17-19-40(50)46-41/h1,3-6,9-19,26,31,35,39,41,45,48-49,52H,2,7-8,20-25,27-29H2,(H,46,50).

What are the key properties of (1-benzylpiperidin-4-yl)methyl 2-(2-chlorophenyl)-2-hydroxy-2-[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-4a,8a-dihydro-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]acetate?

(1-benzylpiperidin-4-yl)methyl 2-(2-chlorophenyl)-2-hydroxy-2-[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-4a,8a-dihydro-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]acetate has a molecular weight of 756.34 g/mol, XLogP of 5.58, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1-benzylpiperidin-4-yl)methyl 2-(2-chlorophenyl)-2-hydroxy-2-[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-4a,8a-dihydro-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]acetate is sourced from PubChem (CID 167055220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).