2-[[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid;2-[[2-(3,4-dimethoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid

C40H42N4O10 — CID 67671485

IUPAC2-[[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid;2-[[2-(3,4-dimethoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid
SMILESCOc1ccc(N2Cc3ccc(NCC(=O)O)cc3C2=O)cc1OC.COc1ccc(N2Cc3ccc(NCC(=O)O)cc3C2=O)cc1OC1CCCC1
InChIInChI=1S/C22H24N2O5.C18H18N2O5/c1-28-19-9-8-16(11-20(19)29-17-4-2-3-5-17)24-13-14-6-7-15(23-12-21(25)26)10-18(14)22(24)27;1-24-15-6-5-13(8-16(15)25-2)20-10-11-3-4-12(19-9-17(21)22)7-14(11)18(20)23/h6-11,17,23H,2-5,12-13H2,1H3,(H,25,26);3-8,19H,9-10H2,1-2H3,(H,21,22)
InChIKeyBYCUAOKDSIOHOH-UHFFFAOYSA-N
MW738.79 g/mol
LogP6.03
Rot. Bonds13

About 2-[[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid;2-[[2-(3,4-dimethoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid

2-[[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid;2-[[2-(3,4-dimethoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid (PubChem CID 67671485) has the molecular formula C40H42N4O10 and a molecular weight of 738.79 g/mol. Its IUPAC name is 2-[[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid;2-[[2-(3,4-dimethoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid;2-[[2-(3,4-dimethoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid
PubChem CID67671485
Molecular FormulaC40H42N4O10
Molecular Weight738.79 g/mol
Exact Mass738.29
IUPAC Name2-[[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid;2-[[2-(3,4-dimethoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid
SMILESCOc1ccc(N2Cc3ccc(NCC(=O)O)cc3C2=O)cc1OC.COc1ccc(N2Cc3ccc(NCC(=O)O)cc3C2=O)cc1OC1CCCC1
InChIInChI=1S/C22H24N2O5.C18H18N2O5/c1-28-19-9-8-16(11-20(19)29-17-4-2-3-5-17)24-13-14-6-7-15(23-12-21(25)26)10-18(14)22(24)27;1-24-15-6-5-13(8-16(15)25-2)20-10-11-3-4-12(19-9-17(21)22)7-14(11)18(20)23/h6-11,17,23H,2-5,12-13H2,1H3,(H,25,26);3-8,19H,9-10H2,1-2H3,(H,21,22)
InChIKeyBYCUAOKDSIOHOH-UHFFFAOYSA-N
XLogP6.03
TPSA176.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.79
LogP ≤ 56.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid;2-[[2-(3,4-dimethoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-(3-cyclopentyloxy-4-methoxyphenyl)-N-(1,3-dioxoisoindol-2-yl)-3-oxo-1H-isoindole-5-carboxamide
CID 142665259
2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindole-5-carbonyl]pyrrolo[3,4-c]pyridine-1,3-dione
CID 142665297
6-amino-2-[1-[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindol-5-yl]ethyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 70166347
6-(3-cyclopentyloxy-4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 67669438
ethyl 2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3-oxo-1H-isoindole-5-carboxylate
CID 173319566
6-amino-2-[3-(3-hydroxycyclopentyl)oxy-4-methoxyphenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 57300767
2-(3-cyclohexyloxy-4-methoxyphenyl)-3-hydroxy-3H-isoindol-1-one
CID 57249849
6-amino-2-(3,4-dimethoxyphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 57006155
2-(3-cyclopentyloxy-4-methoxyphenyl)-6-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methyl-3H-isoindol-1-one
CID 70164981
N-[2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,3-dioxoisoindol-5-yl]acetamide
CID 142665261
3-(3-cyclobutyloxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117446285
ethyl 2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindole-1-carboxylate
CID 57138770

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid;2-[[2-(3,4-dimethoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid?
The IUPAC name of 2-[[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid;2-[[2-(3,4-dimethoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid (CID 67671485) is 2-[[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid;2-[[2-(3,4-dimethoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid;2-[[2-(3,4-dimethoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid?
The canonical SMILES for 2-[[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid;2-[[2-(3,4-dimethoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid is COc1ccc(N2Cc3ccc(NCC(=O)O)cc3C2=O)cc1OC.COc1ccc(N2Cc3ccc(NCC(=O)O)cc3C2=O)cc1OC1CCCC1.
What is the InChIKey of 2-[[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid;2-[[2-(3,4-dimethoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid?
The InChIKey is BYCUAOKDSIOHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5.C18H18N2O5/c1-28-19-9-8-16(11-20(19)29-17-4-2-3-5-17)24-13-14-6-7-15(23-12-21(25)26)10-18(14)22(24)27;1-24-15-6-5-13(8-16(15)25-2)20-10-11-3-4-12(19-9-17(21)22)7-14(11)18(20)23/h6-11,17,23H,2-5,12-13H2,1H3,(H,25,26);3-8,19H,9-10H2,1-2H3,(H,21,22).
What are the key properties of 2-[[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid;2-[[2-(3,4-dimethoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid?
2-[[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid;2-[[2-(3,4-dimethoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid has a molecular weight of 738.79 g/mol, XLogP of 6.03, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid;2-[[2-(3,4-dimethoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid is sourced from PubChem (CID 67671485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).