3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-3-oxo-1H-isoindol-2-yl]propanoic acid

C19H18N4O4 — CID 44591153

IUPAC3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-3-oxo-1H-isoindol-2-yl]propanoic acid
SMILESCn1c(N)nc2c(Oc3ccc4c(c3)CN(CCC(=O)O)C4=O)cccc21
InChIInChI=1S/C19H18N4O4/c1-22-14-3-2-4-15(17(14)21-19(22)20)27-12-5-6-13-11(9-12)10-23(18(13)26)8-7-16(24)25/h2-6,9H,7-8,10H2,1H3,(H2,20,21)(H,24,25)
InChIKeyFZSPARDKXKVYGG-UHFFFAOYSA-N
MW366.38 g/mol
LogP2.38
Rot. Bonds5

About 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-3-oxo-1H-isoindol-2-yl]propanoic acid

3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-3-oxo-1H-isoindol-2-yl]propanoic acid (PubChem CID 44591153) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-3-oxo-1H-isoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-3-oxo-1H-isoindol-2-yl]propanoic acid
PubChem CID44591153
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-3-oxo-1H-isoindol-2-yl]propanoic acid
SMILESCn1c(N)nc2c(Oc3ccc4c(c3)CN(CCC(=O)O)C4=O)cccc21
InChIInChI=1S/C19H18N4O4/c1-22-14-3-2-4-15(17(14)21-19(22)20)27-12-5-6-13-11(9-12)10-23(18(13)26)8-7-16(24)25/h2-6,9H,7-8,10H2,1H3,(H2,20,21)(H,24,25)
InChIKeyFZSPARDKXKVYGG-UHFFFAOYSA-N
XLogP2.38
TPSA110.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-3-oxo-1H-isoindol-2-yl]propanoic acid?
The IUPAC name of 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-3-oxo-1H-isoindol-2-yl]propanoic acid (CID 44591153) is 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-3-oxo-1H-isoindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-3-oxo-1H-isoindol-2-yl]propanoic acid?
The canonical SMILES for 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-3-oxo-1H-isoindol-2-yl]propanoic acid is Cn1c(N)nc2c(Oc3ccc4c(c3)CN(CCC(=O)O)C4=O)cccc21.
What is the InChIKey of 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-3-oxo-1H-isoindol-2-yl]propanoic acid?
The InChIKey is FZSPARDKXKVYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-22-14-3-2-4-15(17(14)21-19(22)20)27-12-5-6-13-11(9-12)10-23(18(13)26)8-7-16(24)25/h2-6,9H,7-8,10H2,1H3,(H2,20,21)(H,24,25).
What are the key properties of 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-3-oxo-1H-isoindol-2-yl]propanoic acid?
3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-3-oxo-1H-isoindol-2-yl]propanoic acid has a molecular weight of 366.38 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-3-oxo-1H-isoindol-2-yl]propanoic acid is sourced from PubChem (CID 44591153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).