(6R)-6-[2-[ethyl-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C33H41FN2O4 — CID 58023087

About (6R)-6-[2-[ethyl-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

(6R)-6-[2-[ethyl-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 58023087) has the molecular formula C33H41FN2O4 and a molecular weight of 548.70 g/mol. Its IUPAC name is (6R)-6-[2-[ethyl-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: (6R)-6-[2-[ethyl-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 58023087
• Molecular Formula: C33H41FN2O4
• Molecular Weight: 548.70 g/mol
• Exact Mass: 548.31
• IUPAC Name: (6R)-6-[2-[ethyl-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: CCN(Cc1ccc(OCCN2CCCC2)c(F)c1)c1cc(OC)c(OC)cc1[C@@H]1CCc2cc(O)ccc2C1
• InChI: InChI=1S/C33H41FN2O4/c1-4-36(22-23-7-12-31(29(34)17-23)40-16-15-35-13-5-6-14-35)30-21-33(39-3)32(38-2)20-28(30)26-9-8-25-19-27(37)11-10-24(25)18-26/h7,10-12,17,19-21,26,37H,4-6,8-9,13-16,18,22H2,1-3H3/t26-/m1/s1
• InChIKey: OXVFEQGOOAUYRM-AREMUKBSSA-N
• XLogP: 6.32
• TPSA: 54.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.70
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[2-[ethyl-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of (6R)-6-[2-[ethyl-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 58023087) is (6R)-6-[2-[ethyl-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

What is the SMILES notation for (6R)-6-[2-[ethyl-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The canonical SMILES for (6R)-6-[2-[ethyl-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is CCN(Cc1ccc(OCCN2CCCC2)c(F)c1)c1cc(OC)c(OC)cc1[C@@H]1CCc2cc(O)ccc2C1.

What is the InChIKey of (6R)-6-[2-[ethyl-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The InChIKey is OXVFEQGOOAUYRM-AREMUKBSSA-N. The full InChI is InChI=1S/C33H41FN2O4/c1-4-36(22-23-7-12-31(29(34)17-23)40-16-15-35-13-5-6-14-35)30-21-33(39-3)32(38-2)20-28(30)26-9-8-25-19-27(37)11-10-24(25)18-26/h7,10-12,17,19-21,26,37H,4-6,8-9,13-16,18,22H2,1-3H3/t26-/m1/s1.

What are the key properties of (6R)-6-[2-[ethyl-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

(6R)-6-[2-[ethyl-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 548.70 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[2-[ethyl-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 58023087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).