methyl 4-[[7-(pyridine-4-carbonylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate

C24H23N3O3 — CID 24816872

IUPACmethyl 4-[[7-(pyridine-4-carbonylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCc3ccc(NC(=O)c4ccncc4)cc3C2)cc1
InChIInChI=1S/C24H23N3O3/c1-30-24(29)20-4-2-17(3-5-20)15-27-13-10-18-6-7-22(14-21(18)16-27)26-23(28)19-8-11-25-12-9-19/h2-9,11-12,14H,10,13,15-16H2,1H3,(H,26,28)
InChIKeyGVJFOESQPUXHJM-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.68
Rot. Bonds5

About methyl 4-[[7-(pyridine-4-carbonylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate

methyl 4-[[7-(pyridine-4-carbonylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate (PubChem CID 24816872) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is methyl 4-[[7-(pyridine-4-carbonylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[7-(pyridine-4-carbonylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate
PubChem CID24816872
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Namemethyl 4-[[7-(pyridine-4-carbonylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCc3ccc(NC(=O)c4ccncc4)cc3C2)cc1
InChIInChI=1S/C24H23N3O3/c1-30-24(29)20-4-2-17(3-5-20)15-27-13-10-18-6-7-22(14-21(18)16-27)26-23(28)19-8-11-25-12-9-19/h2-9,11-12,14H,10,13,15-16H2,1H3,(H,26,28)
InChIKeyGVJFOESQPUXHJM-UHFFFAOYSA-N
XLogP3.68
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[7-(pyridine-4-carbonylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[7-(pyridine-4-carbonylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate (CID 24816872) is methyl 4-[[7-(pyridine-4-carbonylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[7-(pyridine-4-carbonylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[7-(pyridine-4-carbonylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCc3ccc(NC(=O)c4ccncc4)cc3C2)cc1.
What is the InChIKey of methyl 4-[[7-(pyridine-4-carbonylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate?
The InChIKey is GVJFOESQPUXHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-30-24(29)20-4-2-17(3-5-20)15-27-13-10-18-6-7-22(14-21(18)16-27)26-23(28)19-8-11-25-12-9-19/h2-9,11-12,14H,10,13,15-16H2,1H3,(H,26,28).
What are the key properties of methyl 4-[[7-(pyridine-4-carbonylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate?
methyl 4-[[7-(pyridine-4-carbonylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate has a molecular weight of 401.47 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[7-(pyridine-4-carbonylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate is sourced from PubChem (CID 24816872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).