2-[4-[5-[2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)acetyl]-3-tert-butyl-2-methoxyphenyl]piperazin-1-yl]acetic acid

C31H41FN4O6 — CID 90760653

IUPAC2-[4-[5-[2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)acetyl]-3-tert-butyl-2-methoxyphenyl]piperazin-1-yl]acetic acid
SMILESCCOc1cc2cn(CC(=O)c3cc(N4CCN(CC(=O)O)CC4)c(OC)c(C(C)(C)C)c3)c(N)c2c(F)c1OCC
InChIInChI=1S/C31H41FN4O6/c1-7-41-24-15-20-16-36(30(33)26(20)27(32)29(24)42-8-2)17-23(37)19-13-21(31(3,4)5)28(40-6)22(14-19)35-11-9-34(10-12-35)18-25(38)39/h13-16H,7-12,17-18,33H2,1-6H3,(H,38,39)
InChIKeyWVCQZYKHMRLCLT-UHFFFAOYSA-N
MW584.69 g/mol
LogP4.56
Rot. Bonds11

About 2-[4-[5-[2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)acetyl]-3-tert-butyl-2-methoxyphenyl]piperazin-1-yl]acetic acid

2-[4-[5-[2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)acetyl]-3-tert-butyl-2-methoxyphenyl]piperazin-1-yl]acetic acid (PubChem CID 90760653) has the molecular formula C31H41FN4O6 and a molecular weight of 584.69 g/mol. Its IUPAC name is 2-[4-[5-[2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)acetyl]-3-tert-butyl-2-methoxyphenyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)acetyl]-3-tert-butyl-2-methoxyphenyl]piperazin-1-yl]acetic acid
PubChem CID90760653
Molecular FormulaC31H41FN4O6
Molecular Weight584.69 g/mol
Exact Mass584.30
IUPAC Name2-[4-[5-[2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)acetyl]-3-tert-butyl-2-methoxyphenyl]piperazin-1-yl]acetic acid
SMILESCCOc1cc2cn(CC(=O)c3cc(N4CCN(CC(=O)O)CC4)c(OC)c(C(C)(C)C)c3)c(N)c2c(F)c1OCC
InChIInChI=1S/C31H41FN4O6/c1-7-41-24-15-20-16-36(30(33)26(20)27(32)29(24)42-8-2)17-23(37)19-13-21(31(3,4)5)28(40-6)22(14-19)35-11-9-34(10-12-35)18-25(38)39/h13-16H,7-12,17-18,33H2,1-6H3,(H,38,39)
InChIKeyWVCQZYKHMRLCLT-UHFFFAOYSA-N
XLogP4.56
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.69
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]ethanone
CID 91415977
7-amino-6-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-3-ethoxy-N-methylpyrrolo[3,4-b]pyridine-2-carboxamide
CID 91469781
1-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
CID 11249717
2-[1-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid;hydrobromide
CID 67137953
2-[4-[3-tert-butyl-5-[4-(2-ethanimidoyl-4,5-diethoxy-3-fluorophenyl)butanoyl]-2-methoxyphenyl]piperazin-1-yl]acetonitrile
CID 89023324
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;ethane
CID 143227209
1-[3-tert-butyl-5-(3-hydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
CID 67136515
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6,7-diethoxy-1-iminoisoquinolin-2-yl)ethanone
CID 66550253
1-[3-tert-butyl-5-(3-hydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 67136514
1-[3-tert-butyl-5-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide
CID 69460662
1-[2-amino-5-bromo-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)ethanone
CID 123159306

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)acetyl]-3-tert-butyl-2-methoxyphenyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-[2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)acetyl]-3-tert-butyl-2-methoxyphenyl]piperazin-1-yl]acetic acid (CID 90760653) is 2-[4-[5-[2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)acetyl]-3-tert-butyl-2-methoxyphenyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-[2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)acetyl]-3-tert-butyl-2-methoxyphenyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-[2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)acetyl]-3-tert-butyl-2-methoxyphenyl]piperazin-1-yl]acetic acid is CCOc1cc2cn(CC(=O)c3cc(N4CCN(CC(=O)O)CC4)c(OC)c(C(C)(C)C)c3)c(N)c2c(F)c1OCC.
What is the InChIKey of 2-[4-[5-[2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)acetyl]-3-tert-butyl-2-methoxyphenyl]piperazin-1-yl]acetic acid?
The InChIKey is WVCQZYKHMRLCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN4O6/c1-7-41-24-15-20-16-36(30(33)26(20)27(32)29(24)42-8-2)17-23(37)19-13-21(31(3,4)5)28(40-6)22(14-19)35-11-9-34(10-12-35)18-25(38)39/h13-16H,7-12,17-18,33H2,1-6H3,(H,38,39).
What are the key properties of 2-[4-[5-[2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)acetyl]-3-tert-butyl-2-methoxyphenyl]piperazin-1-yl]acetic acid?
2-[4-[5-[2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)acetyl]-3-tert-butyl-2-methoxyphenyl]piperazin-1-yl]acetic acid has a molecular weight of 584.69 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)acetyl]-3-tert-butyl-2-methoxyphenyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 90760653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).