(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate

C43H49N3O7 — CID 122455491

About (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate

(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate (PubChem CID 122455491) has the molecular formula C43H49N3O7 and a molecular weight of 719.88 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate.

Molecular Properties

• Compound Name: (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate
• PubChem CID: 122455491
• Molecular Formula: C43H49N3O7
• Molecular Weight: 719.88 g/mol
• Exact Mass: 719.36
• IUPAC Name: (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate
• SMILES: O=C(OCC1CCN(Cc2ccccc2)CC1)C(O)(c1ccccc1)c1ccc(OCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
• InChI: InChI=1S/C43H49N3O7/c47-38-20-18-36(37-19-21-40(49)45-41(37)38)39(48)28-44-24-8-3-9-27-52-35-16-14-34(15-17-35)43(51,33-12-6-2-7-13-33)42(50)53-30-32-22-25-46(26-23-32)29-31-10-4-1-5-11-31/h1-2,4-7,10-21,32,39,44,47-48,51H,3,8-9,22-30H2,(H,45,49)/t39-,43?/m0/s1
• InChIKey: PSABTYBLMFBRTE-SMYVUZNOSA-N
• XLogP: 5.80
• TPSA: 144.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.88
LogP ≤ 5	5.80
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-hydroxy-2-[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate?

The IUPAC name of (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate (CID 122455491) is (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate.

What is the SMILES notation for (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate?

The canonical SMILES for (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate is O=C(OCC1CCN(Cc2ccccc2)CC1)C(O)(c1ccccc1)c1ccc(OCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.

What is the InChIKey of (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate?

The InChIKey is PSABTYBLMFBRTE-SMYVUZNOSA-N. The full InChI is InChI=1S/C43H49N3O7/c47-38-20-18-36(37-19-21-40(49)45-41(37)38)39(48)28-44-24-8-3-9-27-52-35-16-14-34(15-17-35)43(51,33-12-6-2-7-13-33)42(50)53-30-32-22-25-46(26-23-32)29-31-10-4-1-5-11-31/h1-2,4-7,10-21,32,39,44,47-48,51H,3,8-9,22-30H2,(H,45,49)/t39-,43?/m0/s1.

What are the key properties of (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate?

(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate has a molecular weight of 719.88 g/mol, XLogP of 5.80, 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-hydroxy-2-[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate is sourced from PubChem (CID 122455491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).