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

C31H39FN2O3 — CID 163708164

IUPAC6-[2-[ethyl-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4-hydroxyphenyl]-1,2,5,6,7,8-hexahydronaphthalen-2-ol
SMILESCCN(Cc1ccc(OCCN2CCCC2)c(F)c1)c1cc(O)ccc1C1CCC2=C(C=CC(O)C2)C1
InChIInChI=1S/C31H39FN2O3/c1-2-34(21-22-5-12-31(29(32)17-22)37-16-15-33-13-3-4-14-33)30-20-27(36)10-11-28(30)25-7-6-24-19-26(35)9-8-23(24)18-25/h5,8-12,17,20,25-26,35-36H,2-4,6-7,13-16,18-19,21H2,1H3
InChIKeyKGWMVMMNEIWEQM-UHFFFAOYSA-N
MW506.66 g/mol
LogP5.92
Rot. Bonds9

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

6-[2-[ethyl-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4-hydroxyphenyl]-1,2,5,6,7,8-hexahydronaphthalen-2-ol (PubChem CID 163708164) has the molecular formula C31H39FN2O3 and a molecular weight of 506.66 g/mol. Its IUPAC name is 6-[2-[ethyl-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4-hydroxyphenyl]-1,2,5,6,7,8-hexahydronaphthalen-2-ol.

Molecular Properties

Compound Name6-[2-[ethyl-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4-hydroxyphenyl]-1,2,5,6,7,8-hexahydronaphthalen-2-ol
PubChem CID163708164
Molecular FormulaC31H39FN2O3
Molecular Weight506.66 g/mol
Exact Mass506.29
IUPAC Name6-[2-[ethyl-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4-hydroxyphenyl]-1,2,5,6,7,8-hexahydronaphthalen-2-ol
SMILESCCN(Cc1ccc(OCCN2CCCC2)c(F)c1)c1cc(O)ccc1C1CCC2=C(C=CC(O)C2)C1
InChIInChI=1S/C31H39FN2O3/c1-2-34(21-22-5-12-31(29(32)17-22)37-16-15-33-13-3-4-14-33)30-20-27(36)10-11-28(30)25-7-6-24-19-26(35)9-8-23(24)18-25/h5,8-12,17,20,25-26,35-36H,2-4,6-7,13-16,18-19,21H2,1H3
InChIKeyKGWMVMMNEIWEQM-UHFFFAOYSA-N
XLogP5.92
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.66
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
N-ethyl-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)aniline
CID 66626062
6-[2-[[4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethoxy]-3-fluorophenyl]methyl-ethylamino]-4-methoxyphenyl]-3,4,5,6,7,8-hexahydronaphthalen-2-ol
CID 146725855
(6R)-6-[2-[ethyl-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 58023063
N-ethyl-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol
CID 142915269
N-[[4-[2-(azetidin-1-yl)ethoxy]-3-fluorophenyl]methyl]-N-ethyl-3-methoxyaniline
CID 142915056
(6R)-6-[2-[[4-[2-(diethylamino)ethoxy]-3-fluorophenyl]methyl-ethylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 58023060
N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propan-2-ylaniline
CID 66627004
6-[2-[ethyl-[[3-fluoro-4-[2-(3-methylbutylamino)ethoxy]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 66627288
(1E,9Z)-6-[2-[2-[4-[2-(azepan-1-yl)ethoxy]-3-fluorophenyl]ethyl]-4-hydroxyphenyl]-8-methylidenecyclodeca-1,9-dien-1-ol
CID 90291838
6-[2-[1-[4-[2-(azocan-1-yl)ethoxy]-3-fluorophenyl]propan-2-ylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 66626313
1-[2-(2-fluoro-4-propylphenoxy)ethyl]piperidine
CID 91082463

Frequently Asked Questions

What is the IUPAC name of 6-[2-[ethyl-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4-hydroxyphenyl]-1,2,5,6,7,8-hexahydronaphthalen-2-ol?
The IUPAC name of 6-[2-[ethyl-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4-hydroxyphenyl]-1,2,5,6,7,8-hexahydronaphthalen-2-ol (CID 163708164) is 6-[2-[ethyl-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4-hydroxyphenyl]-1,2,5,6,7,8-hexahydronaphthalen-2-ol.
What is the SMILES notation for 6-[2-[ethyl-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4-hydroxyphenyl]-1,2,5,6,7,8-hexahydronaphthalen-2-ol?
The canonical SMILES for 6-[2-[ethyl-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4-hydroxyphenyl]-1,2,5,6,7,8-hexahydronaphthalen-2-ol is CCN(Cc1ccc(OCCN2CCCC2)c(F)c1)c1cc(O)ccc1C1CCC2=C(C=CC(O)C2)C1.
What is the InChIKey of 6-[2-[ethyl-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4-hydroxyphenyl]-1,2,5,6,7,8-hexahydronaphthalen-2-ol?
The InChIKey is KGWMVMMNEIWEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN2O3/c1-2-34(21-22-5-12-31(29(32)17-22)37-16-15-33-13-3-4-14-33)30-20-27(36)10-11-28(30)25-7-6-24-19-26(35)9-8-23(24)18-25/h5,8-12,17,20,25-26,35-36H,2-4,6-7,13-16,18-19,21H2,1H3.
What are the key properties of 6-[2-[ethyl-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4-hydroxyphenyl]-1,2,5,6,7,8-hexahydronaphthalen-2-ol?
6-[2-[ethyl-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4-hydroxyphenyl]-1,2,5,6,7,8-hexahydronaphthalen-2-ol has a molecular weight of 506.66 g/mol, XLogP of 5.92, 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-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4-hydroxyphenyl]-1,2,5,6,7,8-hexahydronaphthalen-2-ol is sourced from PubChem (CID 163708164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).