(5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-ethyl-5,6,7,8-tetrahydronaphthalen-2-ol

C26H35NO3 — CID 170706494

About (5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-ethyl-5,6,7,8-tetrahydronaphthalen-2-ol

(5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-ethyl-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 170706494) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is (5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-ethyl-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: (5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-ethyl-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 170706494
• Molecular Formula: C26H35NO3
• Molecular Weight: 409.57 g/mol
• Exact Mass: 409.26
• IUPAC Name: (5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-ethyl-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: CC[C@@H]1CCc2cc(O)ccc2[C@@H]1c1ccc(N2CCC(C(OC)OC)CC2)cc1
• InChI: InChI=1S/C26H35NO3/c1-4-18-5-6-21-17-23(28)11-12-24(21)25(18)19-7-9-22(10-8-19)27-15-13-20(14-16-27)26(29-2)30-3/h7-12,17-18,20,25-26,28H,4-6,13-16H2,1-3H3/t18-,25+/m1/s1
• InChIKey: FBIIJBYDNDXDKA-CJAUYULYSA-N
• XLogP: 5.33
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.57
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-ethyl-5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of (5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-ethyl-5,6,7,8-tetrahydronaphthalen-2-ol (CID 170706494) is (5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-ethyl-5,6,7,8-tetrahydronaphthalen-2-ol.

What is the SMILES notation for (5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-ethyl-5,6,7,8-tetrahydronaphthalen-2-ol?

The canonical SMILES for (5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-ethyl-5,6,7,8-tetrahydronaphthalen-2-ol is CC[C@@H]1CCc2cc(O)ccc2[C@@H]1c1ccc(N2CCC(C(OC)OC)CC2)cc1.

What is the InChIKey of (5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-ethyl-5,6,7,8-tetrahydronaphthalen-2-ol?

The InChIKey is FBIIJBYDNDXDKA-CJAUYULYSA-N. The full InChI is InChI=1S/C26H35NO3/c1-4-18-5-6-21-17-23(28)11-12-24(21)25(18)19-7-9-22(10-8-19)27-15-13-20(14-16-27)26(29-2)30-3/h7-12,17-18,20,25-26,28H,4-6,13-16H2,1-3H3/t18-,25+/m1/s1.

What are the key properties of (5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-ethyl-5,6,7,8-tetrahydronaphthalen-2-ol?

(5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-ethyl-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 409.57 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-ethyl-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 170706494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).