1-[(2S,4S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol;oxalic acid

C31H36N2O7 — CID 142072006

About 1-[(2S,4S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol;oxalic acid

1-[(2S,4S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol;oxalic acid (PubChem CID 142072006) has the molecular formula C31H36N2O7 and a molecular weight of 548.64 g/mol. Its IUPAC name is 1-[(2S,4S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol;oxalic acid.

Molecular Properties

• Compound Name: 1-[(2S,4S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol;oxalic acid
• PubChem CID: 142072006
• Molecular Formula: C31H36N2O7
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.25
• IUPAC Name: 1-[(2S,4S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol;oxalic acid
• SMILES: COc1cccc2ccc([C@H]3CCN(CC(O)COc4cccc5[nH]c(C)cc45)[C@@H](C)C3)cc12.O=C(O)C(=O)O
• InChI: InChI=1S/C29H34N2O3.C2H2O4/c1-19-14-26-27(30-19)7-5-9-29(26)34-18-24(32)17-31-13-12-23(15-20(31)2)22-11-10-21-6-4-8-28(33-3)25(21)16-22;3-1(4)2(5)6/h4-11,14,16,20,23-24,30,32H,12-13,15,17-18H2,1-3H3;(H,3,4)(H,5,6)/t20-,23-,24?;/m0./s1
• InChIKey: DXHYYZSEFFWMNL-RWEWAFIKSA-N
• XLogP: 4.80
• TPSA: 132.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol;oxalic acid?

The IUPAC name of 1-[(2S,4S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol;oxalic acid (CID 142072006) is 1-[(2S,4S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol;oxalic acid.

What is the SMILES notation for 1-[(2S,4S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol;oxalic acid?

The canonical SMILES for 1-[(2S,4S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol;oxalic acid is COc1cccc2ccc([C@H]3CCN(CC(O)COc4cccc5[nH]c(C)cc45)[C@@H](C)C3)cc12.O=C(O)C(=O)O.

What is the InChIKey of 1-[(2S,4S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol;oxalic acid?

The InChIKey is DXHYYZSEFFWMNL-RWEWAFIKSA-N. The full InChI is InChI=1S/C29H34N2O3.C2H2O4/c1-19-14-26-27(30-19)7-5-9-29(26)34-18-24(32)17-31-13-12-23(15-20(31)2)22-11-10-21-6-4-8-28(33-3)25(21)16-22;3-1(4)2(5)6/h4-11,14,16,20,23-24,30,32H,12-13,15,17-18H2,1-3H3;(H,3,4)(H,5,6)/t20-,23-,24?;/m0./s1.

What are the key properties of 1-[(2S,4S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol;oxalic acid?

1-[(2S,4S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol;oxalic acid has a molecular weight of 548.64 g/mol, XLogP of 4.80, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol;oxalic acid is sourced from PubChem (CID 142072006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).