2-[2-(isoquinolin-8-ylamino)-2-oxoethyl]benzoic acid

C18H14N2O3 — CID 11779892

IUPAC2-[2-(isoquinolin-8-ylamino)-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccccc1C(=O)O)Nc1cccc2ccncc12
InChIInChI=1S/C18H14N2O3/c21-17(10-13-4-1-2-6-14(13)18(22)23)20-16-7-3-5-12-8-9-19-11-15(12)16/h1-9,11H,10H2,(H,20,21)(H,22,23)
InChIKeyYTRIEPLRYTXTAV-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.11
Rot. Bonds4

About 2-[2-(isoquinolin-8-ylamino)-2-oxoethyl]benzoic acid

2-[2-(isoquinolin-8-ylamino)-2-oxoethyl]benzoic acid (PubChem CID 11779892) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-[2-(isoquinolin-8-ylamino)-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(isoquinolin-8-ylamino)-2-oxoethyl]benzoic acid
PubChem CID11779892
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Name2-[2-(isoquinolin-8-ylamino)-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccccc1C(=O)O)Nc1cccc2ccncc12
InChIInChI=1S/C18H14N2O3/c21-17(10-13-4-1-2-6-14(13)18(22)23)20-16-7-3-5-12-8-9-19-11-15(12)16/h1-9,11H,10H2,(H,20,21)(H,22,23)
InChIKeyYTRIEPLRYTXTAV-UHFFFAOYSA-N
XLogP3.11
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

isoquinolin-8-ylurea
CID 67363282
3-[(2-naphthalen-2-ylacetyl)amino]pyridine-4-carboxylic acid
CID 71767584
2-[2-(naphthalen-1-ylamino)-2-oxoethyl]benzoate
CID 2405590
2,2,2-trichloro-N-isoquinolin-8-ylacetamide
CID 22032621
N-isoquinolin-8-yl-2-(2-methoxyethoxy)acetamide
CID 103747528
N-isoquinolin-8-yl-2-phenylsulfanylbutanamide
CID 166234096
2-[2-[(2-hydroxynaphthalen-1-yl)amino]-2-oxoethyl]benzoic acid
CID 10591844
N-[2-oxo-2-(2-phenoxyanilino)ethyl]isoquinoline-8-carboxamide
CID 176939000
2-(4-chlorophenyl)-N-isoquinolin-5-ylacetamide
CID 8763151
2-anilino-N-isoquinolin-5-ylacetamide
CID 60860768
3-(isoquinolin-8-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid
CID 107369823
2-amino-4-(isoquinolin-8-ylamino)benzoic acid
CID 104500796

Frequently Asked Questions

What is the IUPAC name of 2-[2-(isoquinolin-8-ylamino)-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-(isoquinolin-8-ylamino)-2-oxoethyl]benzoic acid (CID 11779892) is 2-[2-(isoquinolin-8-ylamino)-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-(isoquinolin-8-ylamino)-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-(isoquinolin-8-ylamino)-2-oxoethyl]benzoic acid is O=C(Cc1ccccc1C(=O)O)Nc1cccc2ccncc12.
What is the InChIKey of 2-[2-(isoquinolin-8-ylamino)-2-oxoethyl]benzoic acid?
The InChIKey is YTRIEPLRYTXTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3/c21-17(10-13-4-1-2-6-14(13)18(22)23)20-16-7-3-5-12-8-9-19-11-15(12)16/h1-9,11H,10H2,(H,20,21)(H,22,23).
What are the key properties of 2-[2-(isoquinolin-8-ylamino)-2-oxoethyl]benzoic acid?
2-[2-(isoquinolin-8-ylamino)-2-oxoethyl]benzoic acid has a molecular weight of 306.32 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(isoquinolin-8-ylamino)-2-oxoethyl]benzoic acid is sourced from PubChem (CID 11779892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).