methyl 2-(isoquinoline-1-carbonylamino)benzoate

C18H14N2O3 — CID 110861602

IUPACmethyl 2-(isoquinoline-1-carbonylamino)benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1nccc2ccccc12
InChIInChI=1S/C18H14N2O3/c1-23-18(22)14-8-4-5-9-15(14)20-17(21)16-13-7-3-2-6-12(13)10-11-19-16/h2-11H,1H3,(H,20,21)
InChIKeyLTVXDGIZYMGQLZ-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.27
Rot. Bonds3

About methyl 2-(isoquinoline-1-carbonylamino)benzoate

methyl 2-(isoquinoline-1-carbonylamino)benzoate (PubChem CID 110861602) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is methyl 2-(isoquinoline-1-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-(isoquinoline-1-carbonylamino)benzoate
PubChem CID110861602
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Namemethyl 2-(isoquinoline-1-carbonylamino)benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1nccc2ccccc12
InChIInChI=1S/C18H14N2O3/c1-23-18(22)14-8-4-5-9-15(14)20-17(21)16-13-7-3-2-6-12(13)10-11-19-16/h2-11H,1H3,(H,20,21)
InChIKeyLTVXDGIZYMGQLZ-UHFFFAOYSA-N
XLogP3.27
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]benzoate
CID 110861554
methyl 2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 4812601
methyl 2-[(2-chloropyridine-3-carbonyl)amino]benzoate
CID 4051547
methyl 2-[(2-bromopyridine-3-carbonyl)amino]benzoate
CID 103754028
methyl 2-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109303702
methyl 2-(2H-triazole-4-carbonylamino)benzoate
CID 78969246
methyl 2-[(3-ethoxynaphthalene-2-carbonyl)amino]benzoate
CID 18093375
N-tert-butylisoquinoline-1-carboxamide
CID 62046176
methyl 2-(pyridazine-4-carbonylamino)benzoate
CID 112706538
methyl 2-[(4,6-dimethylpyrimidine-5-carbonyl)amino]benzoate
CID 110861617
methyl 2-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)amino]benzoate
CID 110861575
methyl 2-[[4-(diethylamino)pyridine-2-carbonyl]amino]benzoate
CID 109216568

Frequently Asked Questions

What is the IUPAC name of methyl 2-(isoquinoline-1-carbonylamino)benzoate?
The IUPAC name of methyl 2-(isoquinoline-1-carbonylamino)benzoate (CID 110861602) is methyl 2-(isoquinoline-1-carbonylamino)benzoate.
What is the SMILES notation for methyl 2-(isoquinoline-1-carbonylamino)benzoate?
The canonical SMILES for methyl 2-(isoquinoline-1-carbonylamino)benzoate is COC(=O)c1ccccc1NC(=O)c1nccc2ccccc12.
What is the InChIKey of methyl 2-(isoquinoline-1-carbonylamino)benzoate?
The InChIKey is LTVXDGIZYMGQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3/c1-23-18(22)14-8-4-5-9-15(14)20-17(21)16-13-7-3-2-6-12(13)10-11-19-16/h2-11H,1H3,(H,20,21).
What are the key properties of methyl 2-(isoquinoline-1-carbonylamino)benzoate?
methyl 2-(isoquinoline-1-carbonylamino)benzoate has a molecular weight of 306.32 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(isoquinoline-1-carbonylamino)benzoate is sourced from PubChem (CID 110861602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).