N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-2-phenoxyacetamide

C29H44N2O4 — CID 162803706

About N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-2-phenoxyacetamide

N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-2-phenoxyacetamide (PubChem CID 162803706) has the molecular formula C29H44N2O4 and a molecular weight of 484.68 g/mol. Its IUPAC name is N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-2-phenoxyacetamide
• PubChem CID: 162803706
• Molecular Formula: C29H44N2O4
• Molecular Weight: 484.68 g/mol
• Exact Mass: 484.33
• IUPAC Name: N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-2-phenoxyacetamide
• SMILES: CC1CCN(C(=O)[C@@H](C)[C@H]2CC[C@]3(C)CC[C@H](NC(=O)COc4ccccc4)[C@H](C)[C@@H]3[C@H]2O)CC1
• InChI: InChI=1S/C29H44N2O4/c1-19-12-16-31(17-13-19)28(34)20(2)23-10-14-29(4)15-11-24(21(3)26(29)27(23)33)30-25(32)18-35-22-8-6-5-7-9-22/h5-9,19-21,23-24,26-27,33H,10-18H2,1-4H3,(H,30,32)/t20-,21-,23+,24-,26+,27-,29+/m0/s1
• InChIKey: JOLQLCYXIPZISR-FHBXEXKESA-N
• XLogP: 4.27
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.68
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-2-phenoxyacetamide?

The IUPAC name of N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-2-phenoxyacetamide (CID 162803706) is N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-2-phenoxyacetamide.

What is the SMILES notation for N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-2-phenoxyacetamide?

The canonical SMILES for N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-2-phenoxyacetamide is CC1CCN(C(=O)[C@@H](C)[C@H]2CC[C@]3(C)CC[C@H](NC(=O)COc4ccccc4)[C@H](C)[C@@H]3[C@H]2O)CC1.

What is the InChIKey of N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-2-phenoxyacetamide?

The InChIKey is JOLQLCYXIPZISR-FHBXEXKESA-N. The full InChI is InChI=1S/C29H44N2O4/c1-19-12-16-31(17-13-19)28(34)20(2)23-10-14-29(4)15-11-24(21(3)26(29)27(23)33)30-25(32)18-35-22-8-6-5-7-9-22/h5-9,19-21,23-24,26-27,33H,10-18H2,1-4H3,(H,30,32)/t20-,21-,23+,24-,26+,27-,29+/m0/s1.

What are the key properties of N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-2-phenoxyacetamide?

N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-2-phenoxyacetamide has a molecular weight of 484.68 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-2-phenoxyacetamide is sourced from PubChem (CID 162803706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).