(6R)-6-[2-[3-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C31H39FN2O4 — CID 66626894

About (6R)-6-[2-[3-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

(6R)-6-[2-[3-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 66626894) has the molecular formula C31H39FN2O4 and a molecular weight of 522.66 g/mol. Its IUPAC name is (6R)-6-[2-[3-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: (6R)-6-[2-[3-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 66626894
• Molecular Formula: C31H39FN2O4
• Molecular Weight: 522.66 g/mol
• Exact Mass: 522.29
• IUPAC Name: (6R)-6-[2-[3-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: COc1cc(NCCCc2ccc(OCCN(C)C)c(F)c2)c([C@@H]2CCc3cc(O)ccc3C2)cc1OC
• InChI: InChI=1S/C31H39FN2O4/c1-34(2)14-15-38-29-12-7-21(16-27(29)32)6-5-13-33-28-20-31(37-4)30(36-3)19-26(28)24-9-8-23-18-25(35)11-10-22(23)17-24/h7,10-12,16,18-20,24,33,35H,5-6,8-9,13-15,17H2,1-4H3/t24-/m1/s1
• InChIKey: LQVZZALEHMZNGN-XMMPIXPASA-N
• XLogP: 5.81
• TPSA: 63.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.66
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[2-[3-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of (6R)-6-[2-[3-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 66626894) is (6R)-6-[2-[3-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

What is the SMILES notation for (6R)-6-[2-[3-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The canonical SMILES for (6R)-6-[2-[3-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is COc1cc(NCCCc2ccc(OCCN(C)C)c(F)c2)c([C@@H]2CCc3cc(O)ccc3C2)cc1OC.

What is the InChIKey of (6R)-6-[2-[3-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The InChIKey is LQVZZALEHMZNGN-XMMPIXPASA-N. The full InChI is InChI=1S/C31H39FN2O4/c1-34(2)14-15-38-29-12-7-21(16-27(29)32)6-5-13-33-28-20-31(37-4)30(36-3)19-26(28)24-9-8-23-18-25(35)11-10-22(23)17-24/h7,10-12,16,18-20,24,33,35H,5-6,8-9,13-15,17H2,1-4H3/t24-/m1/s1.

What are the key properties of (6R)-6-[2-[3-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

(6R)-6-[2-[3-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 522.66 g/mol, XLogP of 5.81, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[2-[3-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 66626894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).