3-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one

C26H32ClNO3 — CID 4837615

IUPAC3-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=CCCC2(C)CC3OC(=O)C(CN4CCC(O)(c5ccc(Cl)cc5)CC4)C3C=C12
InChIInChI=1S/C26H32ClNO3/c1-17-4-3-9-25(2)15-23-20(14-22(17)25)21(24(29)31-23)16-28-12-10-26(30,11-13-28)18-5-7-19(27)8-6-18/h4-8,14,20-21,23,30H,3,9-13,15-16H2,1-2H3
InChIKeyIQLFGAYBCMLNJE-UHFFFAOYSA-N
MW442.00 g/mol
LogP4.86
Rot. Bonds3

About 3-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one

3-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one (PubChem CID 4837615) has the molecular formula C26H32ClNO3 and a molecular weight of 442.00 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
PubChem CID4837615
Molecular FormulaC26H32ClNO3
Molecular Weight442.00 g/mol
Exact Mass441.21
IUPAC Name3-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=CCCC2(C)CC3OC(=O)C(CN4CCC(O)(c5ccc(Cl)cc5)CC4)C3C=C12
InChIInChI=1S/C26H32ClNO3/c1-17-4-3-9-25(2)15-23-20(14-22(17)25)21(24(29)31-23)16-28-12-10-26(30,11-13-28)18-5-7-19(27)8-6-18/h4-8,14,20-21,23,30H,3,9-13,15-16H2,1-2H3
InChIKeyIQLFGAYBCMLNJE-UHFFFAOYSA-N
XLogP4.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.00
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one with MolForge

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Related Compounds

(3R,3aR,8aR,9aR)-3-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
CID 29094327
3-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
CID 4839368
(3R,3aR,8aR,9aR)-3-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
CID 7093990
3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
CID 3774366
5,8a-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
CID 4839099
ethyl (3S)-1-[[(3R,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-3-yl]methyl]piperidine-3-carboxylate
CID 98657359
(3S,3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
CID 11876803
(3S,3aS,4aS,5S,8aR,9aR)-3-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 163068971
(3S,3aS,5R,8aS,9aR)-3-[[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 162871245
3-[[2-(4-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
CID 4838324
3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
CID 4210346
(3R,3aS,5R,8aS,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163014437

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of 3-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one (CID 4837615) is 3-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for 3-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one is CC1=CCCC2(C)CC3OC(=O)C(CN4CCC(O)(c5ccc(Cl)cc5)CC4)C3C=C12.
What is the InChIKey of 3-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is IQLFGAYBCMLNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClNO3/c1-17-4-3-9-25(2)15-23-20(14-22(17)25)21(24(29)31-23)16-28-12-10-26(30,11-13-28)18-5-7-19(27)8-6-18/h4-8,14,20-21,23,30H,3,9-13,15-16H2,1-2H3.
What are the key properties of 3-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
3-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 442.00 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 4837615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).