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

C32H39FN2O3 — CID 23087314

IUPAC6-[2-[ethyl-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]amino]-4-hydroxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCCN(Cc1ccc(OCCN2CCCCC2)c(F)c1)c1cc(O)ccc1C1CCc2cc(O)ccc2C1
InChIInChI=1S/C32H39FN2O3/c1-2-35(22-23-6-13-32(30(33)18-23)38-17-16-34-14-4-3-5-15-34)31-21-28(37)11-12-29(31)26-8-7-25-20-27(36)10-9-24(25)19-26/h6,9-13,18,20-21,26,36-37H,2-5,7-8,14-17,19,22H2,1H3
InChIKeyBGXDIFWMIQCKNT-UHFFFAOYSA-N
MW518.67 g/mol
LogP6.40
Rot. Bonds9

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

6-[2-[ethyl-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]amino]-4-hydroxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 23087314) has the molecular formula C32H39FN2O3 and a molecular weight of 518.67 g/mol. Its IUPAC name is 6-[2-[ethyl-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]amino]-4-hydroxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name6-[2-[ethyl-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]amino]-4-hydroxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID23087314
Molecular FormulaC32H39FN2O3
Molecular Weight518.67 g/mol
Exact Mass518.29
IUPAC Name6-[2-[ethyl-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]amino]-4-hydroxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCCN(Cc1ccc(OCCN2CCCCC2)c(F)c1)c1cc(O)ccc1C1CCc2cc(O)ccc2C1
InChIInChI=1S/C32H39FN2O3/c1-2-35(22-23-6-13-32(30(33)18-23)38-17-16-34-14-4-3-5-15-34)31-21-28(37)11-12-29(31)26-8-7-25-20-27(36)10-9-24(25)19-26/h6,9-13,18,20-21,26,36-37H,2-5,7-8,14-17,19,22H2,1H3
InChIKeyBGXDIFWMIQCKNT-UHFFFAOYSA-N
XLogP6.40
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.67
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[ethyl-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]amino]-4-hydroxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of 6-[2-[ethyl-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]amino]-4-hydroxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 23087314) is 6-[2-[ethyl-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]amino]-4-hydroxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 6-[2-[ethyl-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]amino]-4-hydroxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for 6-[2-[ethyl-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]amino]-4-hydroxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is CCN(Cc1ccc(OCCN2CCCCC2)c(F)c1)c1cc(O)ccc1C1CCc2cc(O)ccc2C1.
What is the InChIKey of 6-[2-[ethyl-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]amino]-4-hydroxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is BGXDIFWMIQCKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN2O3/c1-2-35(22-23-6-13-32(30(33)18-23)38-17-16-34-14-4-3-5-15-34)31-21-28(37)11-12-29(31)26-8-7-25-20-27(36)10-9-24(25)19-26/h6,9-13,18,20-21,26,36-37H,2-5,7-8,14-17,19,22H2,1H3.
What are the key properties of 6-[2-[ethyl-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]amino]-4-hydroxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
6-[2-[ethyl-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]amino]-4-hydroxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 518.67 g/mol, XLogP of 6.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[ethyl-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]amino]-4-hydroxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 23087314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).