(2S)-1-[4-(1,7-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol

C26H39NO2 — CID 130269273

About (2S)-1-[4-(1,7-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol

(2S)-1-[4-(1,7-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol (PubChem CID 130269273) has the molecular formula C26H39NO2 and a molecular weight of 397.60 g/mol. Its IUPAC name is (2S)-1-[4-(1,7-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-(1,7-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol
• PubChem CID: 130269273
• Molecular Formula: C26H39NO2
• Molecular Weight: 397.60 g/mol
• Exact Mass: 397.30
• IUPAC Name: (2S)-1-[4-(1,7-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol
• SMILES: CC1CCN(C[C@H](O)COc2ccc(C34CC5CC(C)(CC3(C)C5)C4)cc2)CC1
• InChI: InChI=1S/C26H39NO2/c1-19-8-10-27(11-9-19)15-22(28)16-29-23-6-4-21(5-7-23)26-14-20-12-24(2,18-26)17-25(26,3)13-20/h4-7,19-20,22,28H,8-18H2,1-3H3/t20?,22-,24?,25?,26?/m0/s1
• InChIKey: WOXKABJTILGDHG-DFOQDCKOSA-N
• XLogP: 5.02
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.60
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1,7-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol?

The IUPAC name of (2S)-1-[4-(1,7-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol (CID 130269273) is (2S)-1-[4-(1,7-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol.

What is the SMILES notation for (2S)-1-[4-(1,7-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol?

The canonical SMILES for (2S)-1-[4-(1,7-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol is CC1CCN(C[C@H](O)COc2ccc(C34CC5CC(C)(CC3(C)C5)C4)cc2)CC1.

What is the InChIKey of (2S)-1-[4-(1,7-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol?

The InChIKey is WOXKABJTILGDHG-DFOQDCKOSA-N. The full InChI is InChI=1S/C26H39NO2/c1-19-8-10-27(11-9-19)15-22(28)16-29-23-6-4-21(5-7-23)26-14-20-12-24(2,18-26)17-25(26,3)13-20/h4-7,19-20,22,28H,8-18H2,1-3H3/t20?,22-,24?,25?,26?/m0/s1.

What are the key properties of (2S)-1-[4-(1,7-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol?

(2S)-1-[4-(1,7-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol has a molecular weight of 397.60 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-(1,7-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 130269273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).