[(1-benzylpiperidin-4-yl)-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamic acid

C46H56N4O6 — CID 71256892

About [(1-benzylpiperidin-4-yl)-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamic acid

[(1-benzylpiperidin-4-yl)-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamic acid (PubChem CID 71256892) has the molecular formula C46H56N4O6 and a molecular weight of 760.98 g/mol. Its IUPAC name is [(1-benzylpiperidin-4-yl)-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1-benzylpiperidin-4-yl)-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamic acid
• PubChem CID: 71256892
• Molecular Formula: C46H56N4O6
• Molecular Weight: 760.98 g/mol
• Exact Mass: 760.42
• IUPAC Name: [(1-benzylpiperidin-4-yl)-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamic acid
• SMILES: O=C(O)NC(c1ccccc1)(c1cccc(OCCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)C1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C46H56N4O6/c51-41-23-21-39(40-22-24-43(53)48-44(40)41)42(52)32-47-27-12-4-2-1-3-5-13-30-56-38-20-14-19-37(31-38)46(49-45(54)55,35-17-10-7-11-18-35)36-25-28-50(29-26-36)33-34-15-8-6-9-16-34/h6-11,14-24,31,36,42,47,49,51-52H,1-5,12-13,25-30,32-33H2,(H,48,53)(H,54,55)/t42-,46?/m0/s1
• InChIKey: YHXCKVMBHBNOFI-WSYFDBJQSA-N
• XLogP: 8.09
• TPSA: 147.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.98
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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)-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamic acid?

The IUPAC name of [(1-benzylpiperidin-4-yl)-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamic acid (CID 71256892) is [(1-benzylpiperidin-4-yl)-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamic acid.

What is the SMILES notation for [(1-benzylpiperidin-4-yl)-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamic acid?

The canonical SMILES for [(1-benzylpiperidin-4-yl)-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamic acid is O=C(O)NC(c1ccccc1)(c1cccc(OCCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)C1CCN(Cc2ccccc2)CC1.

What is the InChIKey of [(1-benzylpiperidin-4-yl)-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamic acid?

The InChIKey is YHXCKVMBHBNOFI-WSYFDBJQSA-N. The full InChI is InChI=1S/C46H56N4O6/c51-41-23-21-39(40-22-24-43(53)48-44(40)41)42(52)32-47-27-12-4-2-1-3-5-13-30-56-38-20-14-19-37(31-38)46(49-45(54)55,35-17-10-7-11-18-35)36-25-28-50(29-26-36)33-34-15-8-6-9-16-34/h6-11,14-24,31,36,42,47,49,51-52H,1-5,12-13,25-30,32-33H2,(H,48,53)(H,54,55)/t42-,46?/m0/s1.

What are the key properties of [(1-benzylpiperidin-4-yl)-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamic acid?

[(1-benzylpiperidin-4-yl)-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamic acid has a molecular weight of 760.98 g/mol, XLogP of 8.09, 20 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1-benzylpiperidin-4-yl)-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamic acid is sourced from PubChem (CID 71256892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).