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

C31H39FN2O4 — CID 66625859

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

(6R)-6-[2-[3-[4-(2-amino-2-methylpropoxy)-3-fluorophenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 66625859) has the molecular formula C31H39FN2O4 and a molecular weight of 522.66 g/mol. Its IUPAC name is (6R)-6-[2-[3-[4-(2-amino-2-methylpropoxy)-3-fluorophenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: (6R)-6-[2-[3-[4-(2-amino-2-methylpropoxy)-3-fluorophenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 66625859
• Molecular Formula: C31H39FN2O4
• Molecular Weight: 522.66 g/mol
• Exact Mass: 522.29
• IUPAC Name: (6R)-6-[2-[3-[4-(2-amino-2-methylpropoxy)-3-fluorophenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: COc1cc(NCCCc2ccc(OCC(C)(C)N)c(F)c2)c([C@@H]2CCc3cc(O)ccc3C2)cc1OC
• InChI: InChI=1S/C31H39FN2O4/c1-31(2,33)19-38-28-12-7-20(14-26(28)32)6-5-13-34-27-18-30(37-4)29(36-3)17-25(27)23-9-8-22-16-24(35)11-10-21(22)15-23/h7,10-12,14,16-18,23,34-35H,5-6,8-9,13,15,19,33H2,1-4H3/t23-/m1/s1
• InChIKey: XWNBHAJEHIVXHU-HSZRJFAPSA-N
• XLogP: 5.98
• TPSA: 85.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.66
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
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-amino-2-methylpropoxy)-3-fluorophenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of (6R)-6-[2-[3-[4-(2-amino-2-methylpropoxy)-3-fluorophenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 66625859) is (6R)-6-[2-[3-[4-(2-amino-2-methylpropoxy)-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-amino-2-methylpropoxy)-3-fluorophenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

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

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

The InChIKey is XWNBHAJEHIVXHU-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H39FN2O4/c1-31(2,33)19-38-28-12-7-20(14-26(28)32)6-5-13-34-27-18-30(37-4)29(36-3)17-25(27)23-9-8-22-16-24(35)11-10-21(22)15-23/h7,10-12,14,16-18,23,34-35H,5-6,8-9,13,15,19,33H2,1-4H3/t23-/m1/s1.

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

(6R)-6-[2-[3-[4-(2-amino-2-methylpropoxy)-3-fluorophenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 522.66 g/mol, XLogP of 5.98, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[2-[3-[4-(2-amino-2-methylpropoxy)-3-fluorophenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 66625859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).