4-[3-[[8-[(3,4-dichlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole

C₂₈H₃₃Cl₂N₃O₃S — CID 161188364

About 4-[3-[[8-[(3,4-dichlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole

4-[3-[[8-[(3,4-dichlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole (PubChem CID 161188364) has the molecular formula C₂₈H₃₃Cl₂N₃O₃S and a molecular weight of 562.56 g/mol. Its IUPAC name is 4-[3-[[8-[(3,4-dichlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole.

Molecular Properties

• Compound Name: 4-[3-[[8-[(3,4-dichlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole
• PubChem CID: 161188364
• Molecular Formula: C₂₈H₃₃Cl₂N₃O₃S
• Molecular Weight: 562.56 g/mol
• Exact Mass: 561.16
• IUPAC Name: 4-[3-[[8-[(3,4-dichlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole
• SMILES: Cn1cnc(S(=O)(=O)CCCOc2ccc3c(c2)C(Cc2ccc(Cl)c(Cl)c2)C(N2CCCC2)CC3)c1
• InChI: InChI=1S/C28H33Cl2N3O3S/c1-32-18-28(31-19-32)37(34,35)14-4-13-36-22-8-6-21-7-10-27(33-11-2-3-12-33)24(23(21)17-22)15-20-5-9-25(29)26(30)16-20/h5-6,8-9,16-19,24,27H,2-4,7,10-15H2,1H3
• InChIKey: UTJQQDAXIQGELI-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 64.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.56
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
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 4-[3-[[8-[(3,4-dichlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole?

The IUPAC name of 4-[3-[[8-[(3,4-dichlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole (CID 161188364) is 4-[3-[[8-[(3,4-dichlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole.

What is the SMILES notation for 4-[3-[[8-[(3,4-dichlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole?

The canonical SMILES for 4-[3-[[8-[(3,4-dichlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole is Cn1cnc(S(=O)(=O)CCCOc2ccc3c(c2)C(Cc2ccc(Cl)c(Cl)c2)C(N2CCCC2)CC3)c1.

What is the InChIKey of 4-[3-[[8-[(3,4-dichlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole?

The InChIKey is UTJQQDAXIQGELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2N3O3S/c1-32-18-28(31-19-32)37(34,35)14-4-13-36-22-8-6-21-7-10-27(33-11-2-3-12-33)24(23(21)17-22)15-20-5-9-25(29)26(30)16-20/h5-6,8-9,16-19,24,27H,2-4,7,10-15H2,1H3.

What are the key properties of 4-[3-[[8-[(3,4-dichlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole?

4-[3-[[8-[(3,4-dichlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole has a molecular weight of 562.56 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[8-[(3,4-dichlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole is sourced from PubChem (CID 161188364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161188364 — identifiers, structure, computed properties (public domain)

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