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

C18H16N2O4 — CID 56764988

IUPACmethyl 4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)NCC3)cc1
InChIInChI=1S/C18H16N2O4/c1-24-18(23)13-4-2-12(3-5-13)16(21)20-14-7-6-11-8-9-19-17(22)15(11)10-14/h2-7,10H,8-9H2,1H3,(H,19,22)(H,20,21)
InChIKeyXWTDPNMJVKBFON-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.01
Rot. Bonds3

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

methyl 4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamoyl]benzoate (PubChem CID 56764988) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is methyl 4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamoyl]benzoate
PubChem CID56764988
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Namemethyl 4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)NCC3)cc1
InChIInChI=1S/C18H16N2O4/c1-24-18(23)13-4-2-12(3-5-13)16(21)20-14-7-6-11-8-9-19-17(22)15(11)10-14/h2-7,10H,8-9H2,1H3,(H,19,22)(H,20,21)
InChIKeyXWTDPNMJVKBFON-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamoyl]benzoate with MolForge

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Related Compounds

4-tert-butyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzamide
CID 90524768
3,4-dimethoxy-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzamide
CID 90524781
N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-3-carboxamide
CID 56764977
2,3-dimethoxy-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzamide
CID 90524778
methyl 4-(1,2,3,4-tetrahydroquinoline-7-carbonylamino)benzoate
CID 69110343
1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-(3,4,5-trimethoxyphenyl)urea
CID 90524965
5-bromo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)furan-2-carboxamide
CID 90524797
2-methylsulfanyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzamide
CID 56764986
2-ethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)butanamide
CID 90524707
N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-2,2-diphenylacetamide
CID 56764999
methyl 4-(pyridine-4-carbonylamino)benzoate;hydrochloride
CID 110756565
N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)cyclopentanecarboxamide
CID 56764976

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamoyl]benzoate (CID 56764988) is methyl 4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)NCC3)cc1.
What is the InChIKey of methyl 4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamoyl]benzoate?
The InChIKey is XWTDPNMJVKBFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-24-18(23)13-4-2-12(3-5-13)16(21)20-14-7-6-11-8-9-19-17(22)15(11)10-14/h2-7,10H,8-9H2,1H3,(H,19,22)(H,20,21).
What are the key properties of methyl 4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamoyl]benzoate?
methyl 4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamoyl]benzoate has a molecular weight of 324.34 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamoyl]benzoate is sourced from PubChem (CID 56764988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).