6-[2-[3-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-fluorophenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C34H41FN2O3 — CID 66626308

IUPAC6-[2-[3-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-fluorophenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCOc1ccc(C2CCc3cc(O)ccc3C2)c(NCCCc2ccc(OCCN3C4CCC3CC4)c(F)c2)c1
InChIInChI=1S/C34H41FN2O3/c1-39-30-13-14-31(26-6-5-25-21-29(38)12-7-24(25)20-26)33(22-30)36-16-2-3-23-4-15-34(32(35)19-23)40-18-17-37-27-8-9-28(37)11-10-27/h4,7,12-15,19,21-22,26-28,36,38H,2-3,5-6,8-11,16-18,20H2,1H3
InChIKeyQCAIECVUPXTDJX-UHFFFAOYSA-N
MW544.71 g/mol
LogP6.86
Rot. Bonds11

About 6-[2-[3-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-fluorophenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

6-[2-[3-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-fluorophenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 66626308) has the molecular formula C34H41FN2O3 and a molecular weight of 544.71 g/mol. Its IUPAC name is 6-[2-[3-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-fluorophenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name6-[2-[3-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-fluorophenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID66626308
Molecular FormulaC34H41FN2O3
Molecular Weight544.71 g/mol
Exact Mass544.31
IUPAC Name6-[2-[3-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-fluorophenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCOc1ccc(C2CCc3cc(O)ccc3C2)c(NCCCc2ccc(OCCN3C4CCC3CC4)c(F)c2)c1
InChIInChI=1S/C34H41FN2O3/c1-39-30-13-14-31(26-6-5-25-21-29(38)12-7-24(25)20-26)33(22-30)36-16-2-3-23-4-15-34(32(35)19-23)40-18-17-37-27-8-9-28(37)11-10-27/h4,7,12-15,19,21-22,26-28,36,38H,2-3,5-6,8-11,16-18,20H2,1H3
InChIKeyQCAIECVUPXTDJX-UHFFFAOYSA-N
XLogP6.86
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.71
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[2-[3-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-fluorophenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-fluorophenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of 6-[2-[3-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-fluorophenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 66626308) is 6-[2-[3-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-fluorophenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 6-[2-[3-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-fluorophenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for 6-[2-[3-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-fluorophenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is COc1ccc(C2CCc3cc(O)ccc3C2)c(NCCCc2ccc(OCCN3C4CCC3CC4)c(F)c2)c1.
What is the InChIKey of 6-[2-[3-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-fluorophenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is QCAIECVUPXTDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN2O3/c1-39-30-13-14-31(26-6-5-25-21-29(38)12-7-24(25)20-26)33(22-30)36-16-2-3-23-4-15-34(32(35)19-23)40-18-17-37-27-8-9-28(37)11-10-27/h4,7,12-15,19,21-22,26-28,36,38H,2-3,5-6,8-11,16-18,20H2,1H3.
What are the key properties of 6-[2-[3-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-fluorophenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
6-[2-[3-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-fluorophenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 544.71 g/mol, XLogP of 6.86, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-fluorophenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 66626308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).