methyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate

C21H21ClN2O3 — CID 174276478

IUPACmethyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(C)c1cc(C)cc2c(=O)n(C)c(Cl)cc12
InChIInChI=1S/C21H21ClN2O3/c1-12-9-15(16-11-19(22)24(3)20(25)17(16)10-12)13(2)23-18-8-6-5-7-14(18)21(26)27-4/h5-11,13,23H,1-4H3
InChIKeyHXFCDZDAUHPPAN-UHFFFAOYSA-N
MW384.86 g/mol
LogP4.46
Rot. Bonds4

About methyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate

methyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate (PubChem CID 174276478) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is methyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate
PubChem CID174276478
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Namemethyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(C)c1cc(C)cc2c(=O)n(C)c(Cl)cc12
InChIInChI=1S/C21H21ClN2O3/c1-12-9-15(16-11-19(22)24(3)20(25)17(16)10-12)13(2)23-18-8-6-5-7-14(18)21(26)27-4/h5-11,13,23H,1-4H3
InChIKeyHXFCDZDAUHPPAN-UHFFFAOYSA-N
XLogP4.46
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate with MolForge

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Related Compounds

butyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate
CID 174276336
methyl 2-[1-[2,7-dimethyl-1-oxo-3-(1-phenyl-2,5-dihydropyrrol-3-yl)isoquinolin-5-yl]ethylamino]benzoate
CID 178069635
methyl 2-[1-[2-(4-chloro-2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate
CID 171102930
methyl 2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoate
CID 170753675
2-[1-[3-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid
CID 174276610
2-[1-[2,7-dimethyl-3-(6-methyl-3-pyridinyl)-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid
CID 174276768
methyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate
CID 166035157
methyl 2-[1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethylamino]benzoate
CID 156876504
tert-butyl 2-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate
CID 171520556
methyl 3-[1-(2-chlorophenyl)ethylamino]-2-methylbenzoate
CID 43714429
methyl 2-[1-(4-methylphenyl)ethylamino]benzoate
CID 43322026
2-[1-(3,6-dimethyl-4-oxo-2-pyridin-4-ylquinazolin-8-yl)ethylamino]benzoic acid
CID 170753820

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate?
The IUPAC name of methyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate (CID 174276478) is methyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate.
What is the SMILES notation for methyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate?
The canonical SMILES for methyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate is COC(=O)c1ccccc1NC(C)c1cc(C)cc2c(=O)n(C)c(Cl)cc12.
What is the InChIKey of methyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate?
The InChIKey is HXFCDZDAUHPPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-12-9-15(16-11-19(22)24(3)20(25)17(16)10-12)13(2)23-18-8-6-5-7-14(18)21(26)27-4/h5-11,13,23H,1-4H3.
What are the key properties of methyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate?
methyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate has a molecular weight of 384.86 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate is sourced from PubChem (CID 174276478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).