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

C24H27ClN2O3 — CID 174276336

IUPACbutyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(C)c1cc(C)cc2c(=O)n(C)c(Cl)cc12
InChIInChI=1S/C24H27ClN2O3/c1-5-6-11-30-24(29)17-9-7-8-10-21(17)26-16(3)18-12-15(2)13-20-19(18)14-22(25)27(4)23(20)28/h7-10,12-14,16,26H,5-6,11H2,1-4H3
InChIKeyUZKZIGYYUNGNGI-UHFFFAOYSA-N
MW426.94 g/mol
LogP5.63
Rot. Bonds7

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

butyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate (PubChem CID 174276336) has the molecular formula C24H27ClN2O3 and a molecular weight of 426.94 g/mol. Its IUPAC name is butyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate.

Molecular Properties

Compound Namebutyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate
PubChem CID174276336
Molecular FormulaC24H27ClN2O3
Molecular Weight426.94 g/mol
Exact Mass426.17
IUPAC Namebutyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(C)c1cc(C)cc2c(=O)n(C)c(Cl)cc12
InChIInChI=1S/C24H27ClN2O3/c1-5-6-11-30-24(29)17-9-7-8-10-21(17)26-16(3)18-12-15(2)13-20-19(18)14-22(25)27(4)23(20)28/h7-10,12-14,16,26H,5-6,11H2,1-4H3
InChIKeyUZKZIGYYUNGNGI-UHFFFAOYSA-N
XLogP5.63
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.94
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate
CID 174276478
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
2-[1-[2,7-dimethyl-3-(6-methyl-3-pyridinyl)-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid
CID 174276768
methyl 2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoate
CID 170753675
tert-butyl 2-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate
CID 171520556
dibutyl benzene-1,2-dicarboxylate
CID 69108201
dibutyl benzene-1,2-dicarboxylate;2,4-dimethyl-6-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol
CID 54516189
methyl 2-[1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethylamino]benzoate
CID 156876504
ethyl 2-(hexan-2-ylamino)benzoate
CID 43774647
ethyl 2-[1-(4-methylphenyl)ethylamino]benzoate
CID 43322188
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 butyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate?
The IUPAC name of butyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate (CID 174276336) is butyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate.
What is the SMILES notation for butyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate?
The canonical SMILES for butyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate is CCCCOC(=O)c1ccccc1NC(C)c1cc(C)cc2c(=O)n(C)c(Cl)cc12.
What is the InChIKey of butyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate?
The InChIKey is UZKZIGYYUNGNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O3/c1-5-6-11-30-24(29)17-9-7-8-10-21(17)26-16(3)18-12-15(2)13-20-19(18)14-22(25)27(4)23(20)28/h7-10,12-14,16,26H,5-6,11H2,1-4H3.
What are the key properties of butyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate?
butyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate has a molecular weight of 426.94 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate is sourced from PubChem (CID 174276336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).