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

C33H44N2O4 — CID 66626294

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

(6R)-6-[2-[3-[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 66626294) has the molecular formula C33H44N2O4 and a molecular weight of 532.73 g/mol. Its IUPAC name is (6R)-6-[2-[3-[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: (6R)-6-[2-[3-[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 66626294
• Molecular Formula: C33H44N2O4
• Molecular Weight: 532.73 g/mol
• Exact Mass: 532.33
• IUPAC Name: (6R)-6-[2-[3-[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: COc1cc(NCCCc2ccc(OCC(C)(C)N(C)C)cc2)c([C@@H]2CCc3cc(O)ccc3C2)cc1OC
• InChI: InChI=1S/C33H44N2O4/c1-33(2,35(3)4)22-39-28-15-9-23(10-16-28)8-7-17-34-30-21-32(38-6)31(37-5)20-29(30)26-12-11-25-19-27(36)14-13-24(25)18-26/h9-10,13-16,19-21,26,34,36H,7-8,11-12,17-18,22H2,1-6H3/t26-/m1/s1
• InChIKey: MYJRMRHAKKNIQR-AREMUKBSSA-N
• XLogP: 6.45
• TPSA: 63.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.73
LogP ≤ 5	6.45
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)-2-methylpropoxy]phenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of (6R)-6-[2-[3-[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 66626294) is (6R)-6-[2-[3-[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

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

The canonical SMILES for (6R)-6-[2-[3-[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is COc1cc(NCCCc2ccc(OCC(C)(C)N(C)C)cc2)c([C@@H]2CCc3cc(O)ccc3C2)cc1OC.

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

The InChIKey is MYJRMRHAKKNIQR-AREMUKBSSA-N. The full InChI is InChI=1S/C33H44N2O4/c1-33(2,35(3)4)22-39-28-15-9-23(10-16-28)8-7-17-34-30-21-32(38-6)31(37-5)20-29(30)26-12-11-25-19-27(36)14-13-24(25)18-26/h9-10,13-16,19-21,26,34,36H,7-8,11-12,17-18,22H2,1-6H3/t26-/m1/s1.

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

(6R)-6-[2-[3-[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 532.73 g/mol, XLogP of 6.45, 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)-2-methylpropoxy]phenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 66626294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).