(6R)-6-[[1-(3-hydroxypropyl)-7H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one

C34H41N3O6 — CID 20846112

About (6R)-6-[[1-(3-hydroxypropyl)-7H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one

(6R)-6-[[1-(3-hydroxypropyl)-7H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one (PubChem CID 20846112) has the molecular formula C34H41N3O6 and a molecular weight of 587.72 g/mol. Its IUPAC name is (6R)-6-[[1-(3-hydroxypropyl)-7H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one.

Molecular Properties

• Compound Name: (6R)-6-[[1-(3-hydroxypropyl)-7H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one
• PubChem CID: 20846112
• Molecular Formula: C34H41N3O6
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.30
• IUPAC Name: (6R)-6-[[1-(3-hydroxypropyl)-7H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one
• SMILES: COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COC2C=CC3=CC=CN(CCCO)C3=C2)cc1
• InChI: InChI=1S/C34H41N3O6/c1-40-33-9-3-2-7-27(33)24-41-19-6-20-42-30-14-11-28(12-15-30)37-29(22-35-23-34(37)39)25-43-31-13-10-26-8-4-16-36(17-5-18-38)32(26)21-31/h2-4,7-16,21,29,31,35,38H,5-6,17-20,22-25H2,1H3/t29-,31?/m1/s1
• InChIKey: VWWBEFZYEPEVOL-FDOABKJOSA-N
• XLogP: 3.96
• TPSA: 92.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[[1-(3-hydroxypropyl)-7H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one?

The IUPAC name of (6R)-6-[[1-(3-hydroxypropyl)-7H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one (CID 20846112) is (6R)-6-[[1-(3-hydroxypropyl)-7H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one.

What is the SMILES notation for (6R)-6-[[1-(3-hydroxypropyl)-7H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one?

The canonical SMILES for (6R)-6-[[1-(3-hydroxypropyl)-7H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one is COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COC2C=CC3=CC=CN(CCCO)C3=C2)cc1.

What is the InChIKey of (6R)-6-[[1-(3-hydroxypropyl)-7H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one?

The InChIKey is VWWBEFZYEPEVOL-FDOABKJOSA-N. The full InChI is InChI=1S/C34H41N3O6/c1-40-33-9-3-2-7-27(33)24-41-19-6-20-42-30-14-11-28(12-15-30)37-29(22-35-23-34(37)39)25-43-31-13-10-26-8-4-16-36(17-5-18-38)32(26)21-31/h2-4,7-16,21,29,31,35,38H,5-6,17-20,22-25H2,1H3/t29-,31?/m1/s1.

What are the key properties of (6R)-6-[[1-(3-hydroxypropyl)-7H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one?

(6R)-6-[[1-(3-hydroxypropyl)-7H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one has a molecular weight of 587.72 g/mol, XLogP of 3.96, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[[1-(3-hydroxypropyl)-7H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one is sourced from PubChem (CID 20846112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).