6-[[4-[3-(2-methoxyethoxy)phenyl]-2-methyl-1-[2-(3-methylpyrrol-1-yl)ethyl]piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one

C31H39N3O4 — CID 175703031

About 6-[[4-[3-(2-methoxyethoxy)phenyl]-2-methyl-1-[2-(3-methylpyrrol-1-yl)ethyl]piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one

6-[[4-[3-(2-methoxyethoxy)phenyl]-2-methyl-1-[2-(3-methylpyrrol-1-yl)ethyl]piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one (PubChem CID 175703031) has the molecular formula C31H39N3O4 and a molecular weight of 517.67 g/mol. Its IUPAC name is 6-[[4-[3-(2-methoxyethoxy)phenyl]-2-methyl-1-[2-(3-methylpyrrol-1-yl)ethyl]piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 6-[[4-[3-(2-methoxyethoxy)phenyl]-2-methyl-1-[2-(3-methylpyrrol-1-yl)ethyl]piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
• PubChem CID: 175703031
• Molecular Formula: C31H39N3O4
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.29
• IUPAC Name: 6-[[4-[3-(2-methoxyethoxy)phenyl]-2-methyl-1-[2-(3-methylpyrrol-1-yl)ethyl]piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
• SMILES: COCCOc1cccc(C2CCN(CCn3ccc(C)c3)C(C)C2COc2ccc3c(c2)C(=O)NC3)c1
• InChI: InChI=1S/C31H39N3O4/c1-22-9-11-33(20-22)13-14-34-12-10-28(24-5-4-6-26(17-24)37-16-15-36-3)30(23(34)2)21-38-27-8-7-25-19-32-31(35)29(25)18-27/h4-9,11,17-18,20,23,28,30H,10,12-16,19,21H2,1-3H3,(H,32,35)
• InChIKey: LSAAYMDOXSRIOG-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 64.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	4.64
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 6-[[4-[3-(2-methoxyethoxy)phenyl]-2-methyl-1-[2-(3-methylpyrrol-1-yl)ethyl]piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?

The IUPAC name of 6-[[4-[3-(2-methoxyethoxy)phenyl]-2-methyl-1-[2-(3-methylpyrrol-1-yl)ethyl]piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one (CID 175703031) is 6-[[4-[3-(2-methoxyethoxy)phenyl]-2-methyl-1-[2-(3-methylpyrrol-1-yl)ethyl]piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 6-[[4-[3-(2-methoxyethoxy)phenyl]-2-methyl-1-[2-(3-methylpyrrol-1-yl)ethyl]piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?

The canonical SMILES for 6-[[4-[3-(2-methoxyethoxy)phenyl]-2-methyl-1-[2-(3-methylpyrrol-1-yl)ethyl]piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one is COCCOc1cccc(C2CCN(CCn3ccc(C)c3)C(C)C2COc2ccc3c(c2)C(=O)NC3)c1.

What is the InChIKey of 6-[[4-[3-(2-methoxyethoxy)phenyl]-2-methyl-1-[2-(3-methylpyrrol-1-yl)ethyl]piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?

The InChIKey is LSAAYMDOXSRIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4/c1-22-9-11-33(20-22)13-14-34-12-10-28(24-5-4-6-26(17-24)37-16-15-36-3)30(23(34)2)21-38-27-8-7-25-19-32-31(35)29(25)18-27/h4-9,11,17-18,20,23,28,30H,10,12-16,19,21H2,1-3H3,(H,32,35).

What are the key properties of 6-[[4-[3-(2-methoxyethoxy)phenyl]-2-methyl-1-[2-(3-methylpyrrol-1-yl)ethyl]piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?

6-[[4-[3-(2-methoxyethoxy)phenyl]-2-methyl-1-[2-(3-methylpyrrol-1-yl)ethyl]piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 517.67 g/mol, XLogP of 4.64, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[3-(2-methoxyethoxy)phenyl]-2-methyl-1-[2-(3-methylpyrrol-1-yl)ethyl]piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 175703031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).