4-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-2-fluorophenyl]methylamino]-2-(6-hydroxypiperidin-3-yl)-1,3-dihydroisoindol-1-ol

C29H41FN4O3 — CID 170011478

IUPAC4-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-2-fluorophenyl]methylamino]-2-(6-hydroxypiperidin-3-yl)-1,3-dihydroisoindol-1-ol
SMILESCCOC1(C)CCN(Cc2ccc(CNc3cccc4c3CN(C3CCC(O)NC3)C4O)c(F)c2)CC1
InChIInChI=1S/C29H41FN4O3/c1-3-37-29(2)11-13-33(14-12-29)18-20-7-8-21(25(30)15-20)16-31-26-6-4-5-23-24(26)19-34(28(23)36)22-9-10-27(35)32-17-22/h4-8,15,22,27-28,31-32,35-36H,3,9-14,16-19H2,1-2H3
InChIKeyLWTMVBHMZDVAAY-UHFFFAOYSA-N
MW512.67 g/mol
LogP3.71
Rot. Bonds8

About 4-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-2-fluorophenyl]methylamino]-2-(6-hydroxypiperidin-3-yl)-1,3-dihydroisoindol-1-ol

4-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-2-fluorophenyl]methylamino]-2-(6-hydroxypiperidin-3-yl)-1,3-dihydroisoindol-1-ol (PubChem CID 170011478) has the molecular formula C29H41FN4O3 and a molecular weight of 512.67 g/mol. Its IUPAC name is 4-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-2-fluorophenyl]methylamino]-2-(6-hydroxypiperidin-3-yl)-1,3-dihydroisoindol-1-ol.

Molecular Properties

Compound Name4-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-2-fluorophenyl]methylamino]-2-(6-hydroxypiperidin-3-yl)-1,3-dihydroisoindol-1-ol
PubChem CID170011478
Molecular FormulaC29H41FN4O3
Molecular Weight512.67 g/mol
Exact Mass512.32
IUPAC Name4-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-2-fluorophenyl]methylamino]-2-(6-hydroxypiperidin-3-yl)-1,3-dihydroisoindol-1-ol
SMILESCCOC1(C)CCN(Cc2ccc(CNc3cccc4c3CN(C3CCC(O)NC3)C4O)c(F)c2)CC1
InChIInChI=1S/C29H41FN4O3/c1-3-37-29(2)11-13-33(14-12-29)18-20-7-8-21(25(30)15-20)16-31-26-6-4-5-23-24(26)19-34(28(23)36)22-9-10-27(35)32-17-22/h4-8,15,22,27-28,31-32,35-36H,3,9-14,16-19H2,1-2H3
InChIKeyLWTMVBHMZDVAAY-UHFFFAOYSA-N
XLogP3.71
TPSA80.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.67
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-2-fluorophenyl]methylamino]-2-(6-hydroxypiperidin-3-yl)-1,3-dihydroisoindol-1-ol?
The IUPAC name of 4-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-2-fluorophenyl]methylamino]-2-(6-hydroxypiperidin-3-yl)-1,3-dihydroisoindol-1-ol (CID 170011478) is 4-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-2-fluorophenyl]methylamino]-2-(6-hydroxypiperidin-3-yl)-1,3-dihydroisoindol-1-ol.
What is the SMILES notation for 4-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-2-fluorophenyl]methylamino]-2-(6-hydroxypiperidin-3-yl)-1,3-dihydroisoindol-1-ol?
The canonical SMILES for 4-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-2-fluorophenyl]methylamino]-2-(6-hydroxypiperidin-3-yl)-1,3-dihydroisoindol-1-ol is CCOC1(C)CCN(Cc2ccc(CNc3cccc4c3CN(C3CCC(O)NC3)C4O)c(F)c2)CC1.
What is the InChIKey of 4-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-2-fluorophenyl]methylamino]-2-(6-hydroxypiperidin-3-yl)-1,3-dihydroisoindol-1-ol?
The InChIKey is LWTMVBHMZDVAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41FN4O3/c1-3-37-29(2)11-13-33(14-12-29)18-20-7-8-21(25(30)15-20)16-31-26-6-4-5-23-24(26)19-34(28(23)36)22-9-10-27(35)32-17-22/h4-8,15,22,27-28,31-32,35-36H,3,9-14,16-19H2,1-2H3.
What are the key properties of 4-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-2-fluorophenyl]methylamino]-2-(6-hydroxypiperidin-3-yl)-1,3-dihydroisoindol-1-ol?
4-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-2-fluorophenyl]methylamino]-2-(6-hydroxypiperidin-3-yl)-1,3-dihydroisoindol-1-ol has a molecular weight of 512.67 g/mol, XLogP of 3.71, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-2-fluorophenyl]methylamino]-2-(6-hydroxypiperidin-3-yl)-1,3-dihydroisoindol-1-ol is sourced from PubChem (CID 170011478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).