3-[2-[7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]oxyethyl]-1-methylpiperazine

C40H51N3O5 — CID 142639846

About 3-[2-[7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]oxyethyl]-1-methylpiperazine

3-[2-[7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]oxyethyl]-1-methylpiperazine (PubChem CID 142639846) has the molecular formula C40H51N3O5 and a molecular weight of 653.86 g/mol. Its IUPAC name is 3-[2-[7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]oxyethyl]-1-methylpiperazine.

Molecular Properties

• Compound Name: 3-[2-[7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]oxyethyl]-1-methylpiperazine
• PubChem CID: 142639846
• Molecular Formula: C40H51N3O5
• Molecular Weight: 653.86 g/mol
• Exact Mass: 653.38
• IUPAC Name: 3-[2-[7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]oxyethyl]-1-methylpiperazine
• SMILES: COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3ccc(OCCC4CN(C)CCN4)cc3c2)cc1
• InChI: InChI=1S/C40H51N3O5/c1-43-20-19-42-35(27-43)17-23-47-37-15-10-31-9-8-30(24-34(31)25-37)28-48-40-26-41-18-16-38(40)32-11-13-36(14-12-32)46-22-5-21-45-29-33-6-3-4-7-39(33)44-2/h3-4,6-15,24-25,35,38,40-42H,5,16-23,26-29H2,1-2H3/t35?,38-,40+/m1/s1
• InChIKey: QVROLJZEAIRDGI-XNEFXHSOSA-N
• XLogP: 6.17
• TPSA: 73.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.86
LogP ≤ 5	6.17
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 3-[2-[7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]oxyethyl]-1-methylpiperazine?

The IUPAC name of 3-[2-[7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]oxyethyl]-1-methylpiperazine (CID 142639846) is 3-[2-[7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]oxyethyl]-1-methylpiperazine.

What is the SMILES notation for 3-[2-[7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]oxyethyl]-1-methylpiperazine?

The canonical SMILES for 3-[2-[7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]oxyethyl]-1-methylpiperazine is COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3ccc(OCCC4CN(C)CCN4)cc3c2)cc1.

What is the InChIKey of 3-[2-[7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]oxyethyl]-1-methylpiperazine?

The InChIKey is QVROLJZEAIRDGI-XNEFXHSOSA-N. The full InChI is InChI=1S/C40H51N3O5/c1-43-20-19-42-35(27-43)17-23-47-37-15-10-31-9-8-30(24-34(31)25-37)28-48-40-26-41-18-16-38(40)32-11-13-36(14-12-32)46-22-5-21-45-29-33-6-3-4-7-39(33)44-2/h3-4,6-15,24-25,35,38,40-42H,5,16-23,26-29H2,1-2H3/t35?,38-,40+/m1/s1.

What are the key properties of 3-[2-[7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]oxyethyl]-1-methylpiperazine?

3-[2-[7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]oxyethyl]-1-methylpiperazine has a molecular weight of 653.86 g/mol, XLogP of 6.17, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]oxyethyl]-1-methylpiperazine is sourced from PubChem (CID 142639846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).