6-pyrrolidin-1-yl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine

C21H21Cl3N2O — CID 23508088

About 6-pyrrolidin-1-yl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine

6-pyrrolidin-1-yl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine (PubChem CID 23508088) has the molecular formula C21H21Cl3N2O and a molecular weight of 423.77 g/mol. Its IUPAC name is 6-pyrrolidin-1-yl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

• Compound Name: 6-pyrrolidin-1-yl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
• PubChem CID: 23508088
• Molecular Formula: C21H21Cl3N2O
• Molecular Weight: 423.77 g/mol
• Exact Mass: 422.07
• IUPAC Name: 6-pyrrolidin-1-yl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
• SMILES: Clc1cc(Cl)c(-c2cc3c(c(N4CCCC4)c2)OC2CCNCC32)c(Cl)c1
• InChI: InChI=1S/C21H21Cl3N2O/c22-13-9-16(23)20(17(24)10-13)12-7-14-15-11-25-4-3-19(15)27-21(14)18(8-12)26-5-1-2-6-26/h7-10,15,19,25H,1-6,11H2
• InChIKey: HPZBQEUHJKWGQJ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.77
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-pyrrolidin-1-yl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine?

The IUPAC name of 6-pyrrolidin-1-yl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine (CID 23508088) is 6-pyrrolidin-1-yl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine.

What is the SMILES notation for 6-pyrrolidin-1-yl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine?

The canonical SMILES for 6-pyrrolidin-1-yl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine is Clc1cc(Cl)c(-c2cc3c(c(N4CCCC4)c2)OC2CCNCC32)c(Cl)c1.

What is the InChIKey of 6-pyrrolidin-1-yl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine?

The InChIKey is HPZBQEUHJKWGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl3N2O/c22-13-9-16(23)20(17(24)10-13)12-7-14-15-11-25-4-3-19(15)27-21(14)18(8-12)26-5-1-2-6-26/h7-10,15,19,25H,1-6,11H2.

What are the key properties of 6-pyrrolidin-1-yl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine?

6-pyrrolidin-1-yl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine has a molecular weight of 423.77 g/mol, XLogP of 5.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-pyrrolidin-1-yl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 23508088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).