1-chloro-3-ethoxyisoquinoline;3-ethoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate

C32H30ClN3O5 — CID 161277361

IUPAC1-chloro-3-ethoxyisoquinoline;3-ethoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate
SMILESCCOc1cc2ccccc2c(=O)[nH]1.CCOc1cc2ccccc2c(Cl)n1.COC(=O)c1ccccc1CC#N
InChIInChI=1S/C11H10ClNO.C11H11NO2.C10H9NO2/c1-2-14-10-7-8-5-3-4-6-9(8)11(12)13-10;1-2-14-10-7-8-5-3-4-6-9(8)11(13)12-10;1-13-10(12)9-5-3-2-4-8(9)6-7-11/h3-7H,2H2,1H3;3-7H,2H2,1H3,(H,12,13);2-5H,6H2,1H3
InChIKeyVEPRLKSEFUQPTI-UHFFFAOYSA-N
MW572.06 g/mol
LogP6.75
Rot. Bonds6

About 1-chloro-3-ethoxyisoquinoline;3-ethoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate

1-chloro-3-ethoxyisoquinoline;3-ethoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate (PubChem CID 161277361) has the molecular formula C32H30ClN3O5 and a molecular weight of 572.06 g/mol. Its IUPAC name is 1-chloro-3-ethoxyisoquinoline;3-ethoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate.

Molecular Properties

Compound Name1-chloro-3-ethoxyisoquinoline;3-ethoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate
PubChem CID161277361
Molecular FormulaC32H30ClN3O5
Molecular Weight572.06 g/mol
Exact Mass571.19
IUPAC Name1-chloro-3-ethoxyisoquinoline;3-ethoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate
SMILESCCOc1cc2ccccc2c(=O)[nH]1.CCOc1cc2ccccc2c(Cl)n1.COC(=O)c1ccccc1CC#N
InChIInChI=1S/C11H10ClNO.C11H11NO2.C10H9NO2/c1-2-14-10-7-8-5-3-4-6-9(8)11(12)13-10;1-2-14-10-7-8-5-3-4-6-9(8)11(13)12-10;1-13-10(12)9-5-3-2-4-8(9)6-7-11/h3-7H,2H2,1H3;3-7H,2H2,1H3,(H,12,13);2-5H,6H2,1H3
InChIKeyVEPRLKSEFUQPTI-UHFFFAOYSA-N
XLogP6.75
TPSA114.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.06
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-ethoxyisoquinoline;3-ethoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate?
The IUPAC name of 1-chloro-3-ethoxyisoquinoline;3-ethoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate (CID 161277361) is 1-chloro-3-ethoxyisoquinoline;3-ethoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate.
What is the SMILES notation for 1-chloro-3-ethoxyisoquinoline;3-ethoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate?
The canonical SMILES for 1-chloro-3-ethoxyisoquinoline;3-ethoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate is CCOc1cc2ccccc2c(=O)[nH]1.CCOc1cc2ccccc2c(Cl)n1.COC(=O)c1ccccc1CC#N.
What is the InChIKey of 1-chloro-3-ethoxyisoquinoline;3-ethoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate?
The InChIKey is VEPRLKSEFUQPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO.C11H11NO2.C10H9NO2/c1-2-14-10-7-8-5-3-4-6-9(8)11(12)13-10;1-2-14-10-7-8-5-3-4-6-9(8)11(13)12-10;1-13-10(12)9-5-3-2-4-8(9)6-7-11/h3-7H,2H2,1H3;3-7H,2H2,1H3,(H,12,13);2-5H,6H2,1H3.
What are the key properties of 1-chloro-3-ethoxyisoquinoline;3-ethoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate?
1-chloro-3-ethoxyisoquinoline;3-ethoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate has a molecular weight of 572.06 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-ethoxyisoquinoline;3-ethoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate is sourced from PubChem (CID 161277361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).