methyl 3-[(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)amino]benzoate

C18H16N2O4 — CID 110690478

IUPACmethyl 3-[(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2Cc3ccccc3C(=O)N2)c1
InChIInChI=1S/C18H16N2O4/c1-24-18(23)12-6-4-7-13(9-12)19-17(22)15-10-11-5-2-3-8-14(11)16(21)20-15/h2-9,15H,10H2,1H3,(H,19,22)(H,20,21)
InChIKeyBFQKZPKBBSSWIF-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.77
Rot. Bonds3

About methyl 3-[(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)amino]benzoate

methyl 3-[(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)amino]benzoate (PubChem CID 110690478) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is methyl 3-[(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)amino]benzoate
PubChem CID110690478
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Namemethyl 3-[(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2Cc3ccccc3C(=O)N2)c1
InChIInChI=1S/C18H16N2O4/c1-24-18(23)12-6-4-7-13(9-12)19-17(22)15-10-11-5-2-3-8-14(11)16(21)20-15/h2-9,15H,10H2,1H3,(H,19,22)(H,20,21)
InChIKeyBFQKZPKBBSSWIF-UHFFFAOYSA-N
XLogP1.77
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)amino]benzoate with MolForge

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Related Compounds

N-(3-acetamidophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690475
N-(4-fluorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690445
ethyl 3-[(5-oxopyrrolidine-2-carbonyl)amino]benzoate
CID 110462157
methyl 4-(2,3-dihydro-1H-indole-2-carbonylamino)benzoate
CID 110861747
1-oxo-N-pyrimidin-2-yl-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690484
(3S)-1-oxo-N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 117076188
N-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690446
N-(2,3-dichlorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690503
N-(2-cyanophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690506
N-(2,4-dichlorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690499
methyl 3-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 109137549
methyl 3-[[(3R)-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate
CID 41048388

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)amino]benzoate?
The IUPAC name of methyl 3-[(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)amino]benzoate (CID 110690478) is methyl 3-[(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)amino]benzoate?
The canonical SMILES for methyl 3-[(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)amino]benzoate is COC(=O)c1cccc(NC(=O)C2Cc3ccccc3C(=O)N2)c1.
What is the InChIKey of methyl 3-[(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)amino]benzoate?
The InChIKey is BFQKZPKBBSSWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-24-18(23)12-6-4-7-13(9-12)19-17(22)15-10-11-5-2-3-8-14(11)16(21)20-15/h2-9,15H,10H2,1H3,(H,19,22)(H,20,21).
What are the key properties of methyl 3-[(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)amino]benzoate?
methyl 3-[(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)amino]benzoate has a molecular weight of 324.34 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)amino]benzoate is sourced from PubChem (CID 110690478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).