[6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-fluorophenyl)carbamate

C28H41FN2O5 — CID 3876276

About [6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-fluorophenyl)carbamate

[6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-fluorophenyl)carbamate (PubChem CID 3876276) has the molecular formula C28H41FN2O5 and a molecular weight of 504.64 g/mol. Its IUPAC name is [6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-fluorophenyl)carbamate.

Molecular Properties

• Compound Name: [6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-fluorophenyl)carbamate
• PubChem CID: 3876276
• Molecular Formula: C28H41FN2O5
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.30
• IUPAC Name: [6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-fluorophenyl)carbamate
• SMILES: CC1CCN(C(=O)CC2C(O)CCC3C(C)(CO)C(OC(=O)Nc4cccc(F)c4)CCC23C)CC1
• InChI: InChI=1S/C28H41FN2O5/c1-18-10-13-31(14-11-18)25(34)16-21-22(33)7-8-23-27(21,2)12-9-24(28(23,3)17-32)36-26(35)30-20-6-4-5-19(29)15-20/h4-6,15,18,21-24,32-33H,7-14,16-17H2,1-3H3,(H,30,35)
• InChIKey: RDBREAHSPJAXME-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-fluorophenyl)carbamate?

The IUPAC name of [6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-fluorophenyl)carbamate (CID 3876276) is [6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-fluorophenyl)carbamate.

What is the SMILES notation for [6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-fluorophenyl)carbamate?

The canonical SMILES for [6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-fluorophenyl)carbamate is CC1CCN(C(=O)CC2C(O)CCC3C(C)(CO)C(OC(=O)Nc4cccc(F)c4)CCC23C)CC1.

What is the InChIKey of [6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-fluorophenyl)carbamate?

The InChIKey is RDBREAHSPJAXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41FN2O5/c1-18-10-13-31(14-11-18)25(34)16-21-22(33)7-8-23-27(21,2)12-9-24(28(23,3)17-32)36-26(35)30-20-6-4-5-19(29)15-20/h4-6,15,18,21-24,32-33H,7-14,16-17H2,1-3H3,(H,30,35).

What are the key properties of [6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-fluorophenyl)carbamate?

[6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-fluorophenyl)carbamate has a molecular weight of 504.64 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-fluorophenyl)carbamate is sourced from PubChem (CID 3876276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).