methyl 2-(2-anilinoethyl)-1-oxoisoquinoline-7-carboxylate

C19H18N2O3 — CID 123998669

IUPACmethyl 2-(2-anilinoethyl)-1-oxoisoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2ccn(CCNc3ccccc3)c(=O)c2c1
InChIInChI=1S/C19H18N2O3/c1-24-19(23)15-8-7-14-9-11-21(18(22)17(14)13-15)12-10-20-16-5-3-2-4-6-16/h2-9,11,13,20H,10,12H2,1H3
InChIKeyYANRETJAOKGORP-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.90
Rot. Bonds5

About methyl 2-(2-anilinoethyl)-1-oxoisoquinoline-7-carboxylate

methyl 2-(2-anilinoethyl)-1-oxoisoquinoline-7-carboxylate (PubChem CID 123998669) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl 2-(2-anilinoethyl)-1-oxoisoquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-anilinoethyl)-1-oxoisoquinoline-7-carboxylate
PubChem CID123998669
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Namemethyl 2-(2-anilinoethyl)-1-oxoisoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2ccn(CCNc3ccccc3)c(=O)c2c1
InChIInChI=1S/C19H18N2O3/c1-24-19(23)15-8-7-14-9-11-21(18(22)17(14)13-15)12-10-20-16-5-3-2-4-6-16/h2-9,11,13,20H,10,12H2,1H3
InChIKeyYANRETJAOKGORP-UHFFFAOYSA-N
XLogP2.90
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxoisoquinoline-7-carboxylate
CID 67282042
methyl 8-fluoronaphthalene-2-carboxylate
CID 133084151
methyl 2-[[3-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]phenyl]methyl]-1-oxoisoquinoline-7-carboxylate
CID 67282976
methyl 2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxoisoquinoline-7-carboxylate
CID 72841117
1,2-dibromoethane;N-hydroxy-2-(2-hydroxyethyl)-1-oxoisoquinoline-7-carboxamide;methanol;methyl 2-(2-hydroxyethyl)-1-oxoisoquinoline-7-carboxylate;methyl 1-oxo-2H-isoquinoline-7-carboxylate
CID 157209282
methyl 1-ethylindole-6-carboxylate
CID 22467242
N-hydroxy-1-oxo-2-[3-(4-phenoxyphenoxy)propyl]isoquinoline-7-carboxamide
CID 87688679
methyl 4-(2-phenylethylamino)benzoate
CID 43217242
methyl 2-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-1-oxoisoquinoline-7-carboxylate
CID 97209451
methyl 2-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-1-oxoisoquinoline-7-carboxylate
CID 97209450
methyl 4-[(3-anilinopropanoylamino)methyl]benzoate
CID 37251734
tert-butyl 4-[(7-benzyl-1-oxoisoquinolin-2-yl)methyl]benzoate
CID 67558558

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-anilinoethyl)-1-oxoisoquinoline-7-carboxylate?
The IUPAC name of methyl 2-(2-anilinoethyl)-1-oxoisoquinoline-7-carboxylate (CID 123998669) is methyl 2-(2-anilinoethyl)-1-oxoisoquinoline-7-carboxylate.
What is the SMILES notation for methyl 2-(2-anilinoethyl)-1-oxoisoquinoline-7-carboxylate?
The canonical SMILES for methyl 2-(2-anilinoethyl)-1-oxoisoquinoline-7-carboxylate is COC(=O)c1ccc2ccn(CCNc3ccccc3)c(=O)c2c1.
What is the InChIKey of methyl 2-(2-anilinoethyl)-1-oxoisoquinoline-7-carboxylate?
The InChIKey is YANRETJAOKGORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-24-19(23)15-8-7-14-9-11-21(18(22)17(14)13-15)12-10-20-16-5-3-2-4-6-16/h2-9,11,13,20H,10,12H2,1H3.
What are the key properties of methyl 2-(2-anilinoethyl)-1-oxoisoquinoline-7-carboxylate?
methyl 2-(2-anilinoethyl)-1-oxoisoquinoline-7-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-anilinoethyl)-1-oxoisoquinoline-7-carboxylate is sourced from PubChem (CID 123998669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).