5-[(1R)-2-[5-[3-[2-[(2R)-2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenylpiperidin-1-yl]-2-oxoethyl]phenoxy]pentylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

C42H52N4O5 — CID 159553299

About 5-[(1R)-2-[5-[3-[2-[(2R)-2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenylpiperidin-1-yl]-2-oxoethyl]phenoxy]pentylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

5-[(1R)-2-[5-[3-[2-[(2R)-2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenylpiperidin-1-yl]-2-oxoethyl]phenoxy]pentylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (PubChem CID 159553299) has the molecular formula C42H52N4O5 and a molecular weight of 692.90 g/mol. Its IUPAC name is 5-[(1R)-2-[5-[3-[2-[(2R)-2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenylpiperidin-1-yl]-2-oxoethyl]phenoxy]pentylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 5-[(1R)-2-[5-[3-[2-[(2R)-2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenylpiperidin-1-yl]-2-oxoethyl]phenoxy]pentylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
• PubChem CID: 159553299
• Molecular Formula: C42H52N4O5
• Molecular Weight: 692.90 g/mol
• Exact Mass: 692.39
• IUPAC Name: 5-[(1R)-2-[5-[3-[2-[(2R)-2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenylpiperidin-1-yl]-2-oxoethyl]phenoxy]pentylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
• SMILES: O=C(Cc1cccc(OCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)N1CCC(c2ccccc2)C[C@@H]1C1CN2CCC1CC2
• InChI: InChI=1S/C42H52N4O5/c47-38-14-12-34(35-13-15-40(49)44-42(35)38)39(48)27-43-19-5-2-6-23-51-33-11-7-8-29(24-33)25-41(50)46-22-18-32(30-9-3-1-4-10-30)26-37(46)36-28-45-20-16-31(36)17-21-45/h1,3-4,7-15,24,31-32,36-37,39,43,47-48H,2,5-6,16-23,25-28H2,(H,44,49)/t32?,36?,37-,39+/m1/s1
• InChIKey: MFRCJBFVLIRHKE-JMWKVOPHSA-N
• XLogP: 5.77
• TPSA: 118.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.90
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	4
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 5-[(1R)-2-[5-[3-[2-[(2R)-2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenylpiperidin-1-yl]-2-oxoethyl]phenoxy]pentylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?

The IUPAC name of 5-[(1R)-2-[5-[3-[2-[(2R)-2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenylpiperidin-1-yl]-2-oxoethyl]phenoxy]pentylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (CID 159553299) is 5-[(1R)-2-[5-[3-[2-[(2R)-2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenylpiperidin-1-yl]-2-oxoethyl]phenoxy]pentylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

What is the SMILES notation for 5-[(1R)-2-[5-[3-[2-[(2R)-2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenylpiperidin-1-yl]-2-oxoethyl]phenoxy]pentylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?

The canonical SMILES for 5-[(1R)-2-[5-[3-[2-[(2R)-2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenylpiperidin-1-yl]-2-oxoethyl]phenoxy]pentylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is O=C(Cc1cccc(OCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)N1CCC(c2ccccc2)C[C@@H]1C1CN2CCC1CC2.

What is the InChIKey of 5-[(1R)-2-[5-[3-[2-[(2R)-2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenylpiperidin-1-yl]-2-oxoethyl]phenoxy]pentylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?

The InChIKey is MFRCJBFVLIRHKE-JMWKVOPHSA-N. The full InChI is InChI=1S/C42H52N4O5/c47-38-14-12-34(35-13-15-40(49)44-42(35)38)39(48)27-43-19-5-2-6-23-51-33-11-7-8-29(24-33)25-41(50)46-22-18-32(30-9-3-1-4-10-30)26-37(46)36-28-45-20-16-31(36)17-21-45/h1,3-4,7-15,24,31-32,36-37,39,43,47-48H,2,5-6,16-23,25-28H2,(H,44,49)/t32?,36?,37-,39+/m1/s1.

What are the key properties of 5-[(1R)-2-[5-[3-[2-[(2R)-2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenylpiperidin-1-yl]-2-oxoethyl]phenoxy]pentylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?

5-[(1R)-2-[5-[3-[2-[(2R)-2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenylpiperidin-1-yl]-2-oxoethyl]phenoxy]pentylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one has a molecular weight of 692.90 g/mol, XLogP of 5.77, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-2-[5-[3-[2-[(2R)-2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenylpiperidin-1-yl]-2-oxoethyl]phenoxy]pentylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 159553299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).