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

C20H20N4O4 — CID 44591154

IUPAC3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid
SMILESCn1c(N)nc2c(Oc3ccc4c(c3)CCN(CCC(=O)O)C4=O)cccc21
InChIInChI=1S/C20H20N4O4/c1-23-15-3-2-4-16(18(15)22-20(23)21)28-13-5-6-14-12(11-13)7-9-24(19(14)27)10-8-17(25)26/h2-6,11H,7-10H2,1H3,(H2,21,22)(H,25,26)
InChIKeyVREIRRHIFCOWDQ-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.42
Rot. Bonds5

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

3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid (PubChem CID 44591154) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid
PubChem CID44591154
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid
SMILESCn1c(N)nc2c(Oc3ccc4c(c3)CCN(CCC(=O)O)C4=O)cccc21
InChIInChI=1S/C20H20N4O4/c1-23-15-3-2-4-16(18(15)22-20(23)21)28-13-5-6-14-12(11-13)7-9-24(19(14)27)10-8-17(25)26/h2-6,11H,7-10H2,1H3,(H2,21,22)(H,25,26)
InChIKeyVREIRRHIFCOWDQ-UHFFFAOYSA-N
XLogP2.42
TPSA110.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[6-(2,6-Dimethylpyridin-3-yl)oxy-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
CID 137552744
3-[1-Oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-pyridin-3-ylpropanoic acid
CID 135949396
[(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone
CID 15602802
(Azetidin-1-yl)[(8S)-2,3-dimethyl-8-(2-methylphenyl)-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]methanone
CID 15602911
(8S)-N-cyclopropyl-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
CID 15602917
(8S)-N,N,2,3-Tetramethyl-8-(2-methylphenyl)-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazole-5-carboxamide
CID 15604459
[(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-ethoxyazetidin-1-yl)methanone
CID 24875367
3-[[1-Methyl-6-(4-methylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid
CID 25115507
3-(4-(2-amino-1-methyl-1H-benzo[d]imidazol-4-yloxy)benzamido)propanoic acid
CID 44591126
3-(5-(2-amino-1-methyl-1H-benzo[d]imidazol-4-yloxy)-1-oxoisoindolin-2-yl)propanoic acid
CID 44591153
3-(7-(2-amino-1-methyl-1H-benzo[d]imidazol-4-yloxy)-1-oxo-4,5-dihydro-1H-benzo[c]azepin-2(3H)-yl)propanoic acid
CID 44591155
3-Benzo[1,3]dioxol-5-yl-3-[1-oxo-6-(1,2,3,4-tetrahydro-benzo[4,5]imidazo[1,2-a]pyrimidin-9-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]-propionic acid
CID 135983770

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid?
The IUPAC name of 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid (CID 44591154) is 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid.
What is the SMILES notation for 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid?
The canonical SMILES for 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid is Cn1c(N)nc2c(Oc3ccc4c(c3)CCN(CCC(=O)O)C4=O)cccc21.
What is the InChIKey of 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid?
The InChIKey is VREIRRHIFCOWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-23-15-3-2-4-16(18(15)22-20(23)21)28-13-5-6-14-12(11-13)7-9-24(19(14)27)10-8-17(25)26/h2-6,11H,7-10H2,1H3,(H2,21,22)(H,25,26).
What are the key properties of 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid?
3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid has a molecular weight of 380.40 g/mol, XLogP of 2.42, 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-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid is sourced from PubChem (CID 44591154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).