2-(1-amino-5-ethoxy-7-fluoro-6-methoxyisoindol-2-yl)-1-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]ethanone

C29H38FN3O5 — CID 91156226

IUPAC2-(1-amino-5-ethoxy-7-fluoro-6-methoxyisoindol-2-yl)-1-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]ethanone
SMILESCCOc1cc2cn(CC(=O)c3cc(N4CCC(O)CC4)c(OC)c(C(C)(C)C)c3)c(N)c2c(F)c1OC
InChIInChI=1S/C29H38FN3O5/c1-7-38-23-14-18-15-33(28(31)24(18)25(30)27(23)37-6)16-22(35)17-12-20(29(2,3)4)26(36-5)21(13-17)32-10-8-19(34)9-11-32/h12-15,19,34H,7-11,16,31H2,1-6H3
InChIKeyLCMQXWPASVJPIU-UHFFFAOYSA-N
MW527.64 g/mol
LogP4.92
Rot. Bonds8

About 2-(1-amino-5-ethoxy-7-fluoro-6-methoxyisoindol-2-yl)-1-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]ethanone

2-(1-amino-5-ethoxy-7-fluoro-6-methoxyisoindol-2-yl)-1-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]ethanone (PubChem CID 91156226) has the molecular formula C29H38FN3O5 and a molecular weight of 527.64 g/mol. Its IUPAC name is 2-(1-amino-5-ethoxy-7-fluoro-6-methoxyisoindol-2-yl)-1-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name2-(1-amino-5-ethoxy-7-fluoro-6-methoxyisoindol-2-yl)-1-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]ethanone
PubChem CID91156226
Molecular FormulaC29H38FN3O5
Molecular Weight527.64 g/mol
Exact Mass527.28
IUPAC Name2-(1-amino-5-ethoxy-7-fluoro-6-methoxyisoindol-2-yl)-1-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]ethanone
SMILESCCOc1cc2cn(CC(=O)c3cc(N4CCC(O)CC4)c(OC)c(C(C)(C)C)c3)c(N)c2c(F)c1OC
InChIInChI=1S/C29H38FN3O5/c1-7-38-23-14-18-15-33(28(31)24(18)25(30)27(23)37-6)16-22(35)17-12-20(29(2,3)4)26(36-5)21(13-17)32-10-8-19(34)9-11-32/h12-15,19,34H,7-11,16,31H2,1-6H3
InChIKeyLCMQXWPASVJPIU-UHFFFAOYSA-N
XLogP4.92
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-5-ethoxy-7-fluoro-6-methoxyisoindol-2-yl)-1-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]ethanone?
The IUPAC name of 2-(1-amino-5-ethoxy-7-fluoro-6-methoxyisoindol-2-yl)-1-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]ethanone (CID 91156226) is 2-(1-amino-5-ethoxy-7-fluoro-6-methoxyisoindol-2-yl)-1-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]ethanone.
What is the SMILES notation for 2-(1-amino-5-ethoxy-7-fluoro-6-methoxyisoindol-2-yl)-1-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]ethanone?
The canonical SMILES for 2-(1-amino-5-ethoxy-7-fluoro-6-methoxyisoindol-2-yl)-1-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]ethanone is CCOc1cc2cn(CC(=O)c3cc(N4CCC(O)CC4)c(OC)c(C(C)(C)C)c3)c(N)c2c(F)c1OC.
What is the InChIKey of 2-(1-amino-5-ethoxy-7-fluoro-6-methoxyisoindol-2-yl)-1-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]ethanone?
The InChIKey is LCMQXWPASVJPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN3O5/c1-7-38-23-14-18-15-33(28(31)24(18)25(30)27(23)37-6)16-22(35)17-12-20(29(2,3)4)26(36-5)21(13-17)32-10-8-19(34)9-11-32/h12-15,19,34H,7-11,16,31H2,1-6H3.
What are the key properties of 2-(1-amino-5-ethoxy-7-fluoro-6-methoxyisoindol-2-yl)-1-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]ethanone?
2-(1-amino-5-ethoxy-7-fluoro-6-methoxyisoindol-2-yl)-1-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]ethanone has a molecular weight of 527.64 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-5-ethoxy-7-fluoro-6-methoxyisoindol-2-yl)-1-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]ethanone is sourced from PubChem (CID 91156226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).