7-[[(3R,4R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one

C34H41ClN2O5 — CID 59457338

About 7-[[(3R,4R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one

7-[[(3R,4R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one (PubChem CID 59457338) has the molecular formula C34H41ClN2O5 and a molecular weight of 593.16 g/mol. Its IUPAC name is 7-[[(3R,4R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one.

Molecular Properties

• Compound Name: 7-[[(3R,4R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one
• PubChem CID: 59457338
• Molecular Formula: C34H41ClN2O5
• Molecular Weight: 593.16 g/mol
• Exact Mass: 592.27
• IUPAC Name: 7-[[(3R,4R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one
• SMILES: COCCCN1C(=O)CCc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCCOc4ccccc4Cl)cc3)cc21
• InChI: InChI=1S/C34H41ClN2O5/c1-39-19-4-18-37-31-22-25(8-9-27(31)12-15-34(37)38)24-42-33-23-36-17-16-29(33)26-10-13-28(14-11-26)40-20-5-21-41-32-7-3-2-6-30(32)35/h2-3,6-11,13-14,22,29,33,36H,4-5,12,15-21,23-24H2,1H3/t29-,33+/m1/s1
• InChIKey: RPMABISXTNPEHK-CPBHLAHYSA-N
• XLogP: 6.17
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.16
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[(3R,4R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one?

The IUPAC name of 7-[[(3R,4R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one (CID 59457338) is 7-[[(3R,4R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one.

What is the SMILES notation for 7-[[(3R,4R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one?

The canonical SMILES for 7-[[(3R,4R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one is COCCCN1C(=O)CCc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCCOc4ccccc4Cl)cc3)cc21.

What is the InChIKey of 7-[[(3R,4R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one?

The InChIKey is RPMABISXTNPEHK-CPBHLAHYSA-N. The full InChI is InChI=1S/C34H41ClN2O5/c1-39-19-4-18-37-31-22-25(8-9-27(31)12-15-34(37)38)24-42-33-23-36-17-16-29(33)26-10-13-28(14-11-26)40-20-5-21-41-32-7-3-2-6-30(32)35/h2-3,6-11,13-14,22,29,33,36H,4-5,12,15-21,23-24H2,1H3/t29-,33+/m1/s1.

What are the key properties of 7-[[(3R,4R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one?

7-[[(3R,4R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one has a molecular weight of 593.16 g/mol, XLogP of 6.17, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(3R,4R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 59457338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).