1-[4-[1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidin-4-yl]piperazin-1-yl]-5-phenyl-2-(3-phenylpropyl)pentan-1-one;5-(oxiran-2-ylmethoxy)quinoline;5-phenyl-2-(3-phenylpropyl)-1-(4-piperidin-4-ylpiperazin-1-yl)pentan-1-one

C82H104N8O6 — CID 157441573

About 1-[4-[1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidin-4-yl]piperazin-1-yl]-5-phenyl-2-(3-phenylpropyl)pentan-1-one;5-(oxiran-2-ylmethoxy)quinoline;5-phenyl-2-(3-phenylpropyl)-1-(4-piperidin-4-ylpiperazin-1-yl)pentan-1-one

1-[4-[1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidin-4-yl]piperazin-1-yl]-5-phenyl-2-(3-phenylpropyl)pentan-1-one;5-(oxiran-2-ylmethoxy)quinoline;5-phenyl-2-(3-phenylpropyl)-1-(4-piperidin-4-ylpiperazin-1-yl)pentan-1-one (PubChem CID 157441573) has the molecular formula C82H104N8O6 and a molecular weight of 1297.78 g/mol. Its IUPAC name is 1-[4-[1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidin-4-yl]piperazin-1-yl]-5-phenyl-2-(3-phenylpropyl)pentan-1-one;5-(oxiran-2-ylmethoxy)quinoline;5-phenyl-2-(3-phenylpropyl)-1-(4-piperidin-4-ylpiperazin-1-yl)pentan-1-one.

Molecular Properties

• Compound Name: 1-[4-[1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidin-4-yl]piperazin-1-yl]-5-phenyl-2-(3-phenylpropyl)pentan-1-one;5-(oxiran-2-ylmethoxy)quinoline;5-phenyl-2-(3-phenylpropyl)-1-(4-piperidin-4-ylpiperazin-1-yl)pentan-1-one
• PubChem CID: 157441573
• Molecular Formula: C82H104N8O6
• Molecular Weight: 1297.78 g/mol
• Exact Mass: 1296.81
• IUPAC Name: 1-[4-[1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidin-4-yl]piperazin-1-yl]-5-phenyl-2-(3-phenylpropyl)pentan-1-one;5-(oxiran-2-ylmethoxy)quinoline;5-phenyl-2-(3-phenylpropyl)-1-(4-piperidin-4-ylpiperazin-1-yl)pentan-1-one
• SMILES: O=C(C(CCCc1ccccc1)CCCc1ccccc1)N1CCN(C2CCN(C[C@@H](O)COc3cccc4ncccc34)CC2)CC1.O=C(C(CCCc1ccccc1)CCCc1ccccc1)N1CCN(C2CCNCC2)CC1.c1cc(OCC2CO2)c2cccnc2c1
• InChI: InChI=1S/C41H52N4O3.C29H41N3O.C12H11NO2/c46-37(32-48-40-21-9-20-39-38(40)19-10-24-42-39)31-43-25-22-36(23-26-43)44-27-29-45(30-28-44)41(47)35(17-7-15-33-11-3-1-4-12-33)18-8-16-34-13-5-2-6-14-34;33-29(32-23-21-31(22-24-32)28-17-19-30-20-18-28)27(15-7-13-25-9-3-1-4-10-25)16-8-14-26-11-5-2-6-12-26;1-4-11-10(3-2-6-13-11)12(5-1)15-8-9-7-14-9/h1-6,9-14,19-21,24,35-37,46H,7-8,15-18,22-23,25-32H2;1-6,9-12,27-28,30H,7-8,13-24H2;1-6,9H,7-8H2/t37-;;/m1../s1
• InChIKey: BRSVNOBXUCATSP-CHKASDEDSA-N
• XLogP: 12.80
• TPSA: 139.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.78
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidin-4-yl]piperazin-1-yl]-5-phenyl-2-(3-phenylpropyl)pentan-1-one;5-(oxiran-2-ylmethoxy)quinoline;5-phenyl-2-(3-phenylpropyl)-1-(4-piperidin-4-ylpiperazin-1-yl)pentan-1-one?

The IUPAC name of 1-[4-[1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidin-4-yl]piperazin-1-yl]-5-phenyl-2-(3-phenylpropyl)pentan-1-one;5-(oxiran-2-ylmethoxy)quinoline;5-phenyl-2-(3-phenylpropyl)-1-(4-piperidin-4-ylpiperazin-1-yl)pentan-1-one (CID 157441573) is 1-[4-[1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidin-4-yl]piperazin-1-yl]-5-phenyl-2-(3-phenylpropyl)pentan-1-one;5-(oxiran-2-ylmethoxy)quinoline;5-phenyl-2-(3-phenylpropyl)-1-(4-piperidin-4-ylpiperazin-1-yl)pentan-1-one.

What is the SMILES notation for 1-[4-[1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidin-4-yl]piperazin-1-yl]-5-phenyl-2-(3-phenylpropyl)pentan-1-one;5-(oxiran-2-ylmethoxy)quinoline;5-phenyl-2-(3-phenylpropyl)-1-(4-piperidin-4-ylpiperazin-1-yl)pentan-1-one?

The canonical SMILES for 1-[4-[1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidin-4-yl]piperazin-1-yl]-5-phenyl-2-(3-phenylpropyl)pentan-1-one;5-(oxiran-2-ylmethoxy)quinoline;5-phenyl-2-(3-phenylpropyl)-1-(4-piperidin-4-ylpiperazin-1-yl)pentan-1-one is O=C(C(CCCc1ccccc1)CCCc1ccccc1)N1CCN(C2CCN(C[C@@H](O)COc3cccc4ncccc34)CC2)CC1.O=C(C(CCCc1ccccc1)CCCc1ccccc1)N1CCN(C2CCNCC2)CC1.c1cc(OCC2CO2)c2cccnc2c1.

What is the InChIKey of 1-[4-[1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidin-4-yl]piperazin-1-yl]-5-phenyl-2-(3-phenylpropyl)pentan-1-one;5-(oxiran-2-ylmethoxy)quinoline;5-phenyl-2-(3-phenylpropyl)-1-(4-piperidin-4-ylpiperazin-1-yl)pentan-1-one?

The InChIKey is BRSVNOBXUCATSP-CHKASDEDSA-N. The full InChI is InChI=1S/C41H52N4O3.C29H41N3O.C12H11NO2/c46-37(32-48-40-21-9-20-39-38(40)19-10-24-42-39)31-43-25-22-36(23-26-43)44-27-29-45(30-28-44)41(47)35(17-7-15-33-11-3-1-4-12-33)18-8-16-34-13-5-2-6-14-34;33-29(32-23-21-31(22-24-32)28-17-19-30-20-18-28)27(15-7-13-25-9-3-1-4-10-25)16-8-14-26-11-5-2-6-12-26;1-4-11-10(3-2-6-13-11)12(5-1)15-8-9-7-14-9/h1-6,9-14,19-21,24,35-37,46H,7-8,15-18,22-23,25-32H2;1-6,9-12,27-28,30H,7-8,13-24H2;1-6,9H,7-8H2/t37-;;/m1../s1.

What are the key properties of 1-[4-[1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidin-4-yl]piperazin-1-yl]-5-phenyl-2-(3-phenylpropyl)pentan-1-one;5-(oxiran-2-ylmethoxy)quinoline;5-phenyl-2-(3-phenylpropyl)-1-(4-piperidin-4-ylpiperazin-1-yl)pentan-1-one?

1-[4-[1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidin-4-yl]piperazin-1-yl]-5-phenyl-2-(3-phenylpropyl)pentan-1-one;5-(oxiran-2-ylmethoxy)quinoline;5-phenyl-2-(3-phenylpropyl)-1-(4-piperidin-4-ylpiperazin-1-yl)pentan-1-one has a molecular weight of 1297.78 g/mol, XLogP of 12.80, 28 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidin-4-yl]piperazin-1-yl]-5-phenyl-2-(3-phenylpropyl)pentan-1-one;5-(oxiran-2-ylmethoxy)quinoline;5-phenyl-2-(3-phenylpropyl)-1-(4-piperidin-4-ylpiperazin-1-yl)pentan-1-one is sourced from PubChem (CID 157441573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).