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

C24H20Cl3NO — CID 20741496

IUPAC(4aS,9bR)-6-benzyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
SMILESClc1cc(Cl)c(-c2cc(Cc3ccccc3)c3c(c2)[C@@H]2CNCC[C@@H]2O3)c(Cl)c1
InChIInChI=1S/C24H20Cl3NO/c25-17-11-20(26)23(21(27)12-17)15-9-16(8-14-4-2-1-3-5-14)24-18(10-15)19-13-28-7-6-22(19)29-24/h1-5,9-12,19,22,28H,6-8,13H2/t19-,22-/m0/s1
InChIKeyQUXYLJALUOLENE-UGKGYDQZSA-N
MW444.79 g/mol
LogP6.74
Rot. Bonds3

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

(4aS,9bR)-6-benzyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine (PubChem CID 20741496) has the molecular formula C24H20Cl3NO and a molecular weight of 444.79 g/mol. Its IUPAC name is (4aS,9bR)-6-benzyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

Compound Name(4aS,9bR)-6-benzyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
PubChem CID20741496
Molecular FormulaC24H20Cl3NO
Molecular Weight444.79 g/mol
Exact Mass443.06
IUPAC Name(4aS,9bR)-6-benzyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
SMILESClc1cc(Cl)c(-c2cc(Cc3ccccc3)c3c(c2)[C@@H]2CNCC[C@@H]2O3)c(Cl)c1
InChIInChI=1S/C24H20Cl3NO/c25-17-11-20(26)23(21(27)12-17)15-9-16(8-14-4-2-1-3-5-14)24-18(10-15)19-13-28-7-6-22(19)29-24/h1-5,9-12,19,22,28H,6-8,13H2/t19-,22-/m0/s1
InChIKeyQUXYLJALUOLENE-UGKGYDQZSA-N
XLogP6.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.79
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,9bR)-6-benzyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine with MolForge

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Related Compounds

(9bR)-6-cyclohexyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 142203290
6-pyrrolidin-1-yl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 23508088
(4aS,9bR)-8-(2,4-dichlorophenyl)-6-phenyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 20741546
(4aS,9bR)-6-butoxy-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 20741499
(4aS)-6-cyclohexyl-8-(2,4-dichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 142203317
(4aS,9bR)-6-cyclohexyl-8-(2,4-dichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 20741534
(4aS)-8-(4-chloro-2,6-difluorophenyl)-N,N-diethyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridin-6-amine
CID 142203313
6-cyclohexyloxy-8-(2,4-dichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 10136777
8-(2,4-dichlorophenyl)-N,N-dipropyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridin-6-amine
CID 10273553
8-(4-chloro-2,6-difluorophenyl)-6-propoxy-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 10110283
(4aS,9bR)-8-(2,4-dichlorophenyl)-6-propan-2-ylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 20741527
tert-butyl 6-benzyl-8-(2,4-dichlorophenyl)-3,4,4a,9b-tetrahydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate
CID 23508107

Frequently Asked Questions

What is the IUPAC name of (4aS,9bR)-6-benzyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine?
The IUPAC name of (4aS,9bR)-6-benzyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine (CID 20741496) is (4aS,9bR)-6-benzyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine.
What is the SMILES notation for (4aS,9bR)-6-benzyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine?
The canonical SMILES for (4aS,9bR)-6-benzyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine is Clc1cc(Cl)c(-c2cc(Cc3ccccc3)c3c(c2)[C@@H]2CNCC[C@@H]2O3)c(Cl)c1.
What is the InChIKey of (4aS,9bR)-6-benzyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine?
The InChIKey is QUXYLJALUOLENE-UGKGYDQZSA-N. The full InChI is InChI=1S/C24H20Cl3NO/c25-17-11-20(26)23(21(27)12-17)15-9-16(8-14-4-2-1-3-5-14)24-18(10-15)19-13-28-7-6-22(19)29-24/h1-5,9-12,19,22,28H,6-8,13H2/t19-,22-/m0/s1.
What are the key properties of (4aS,9bR)-6-benzyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine?
(4aS,9bR)-6-benzyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine has a molecular weight of 444.79 g/mol, XLogP of 6.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bR)-6-benzyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 20741496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).