methyl 1-chloro-6-methoxyisoquinoline-4-carboxylate

C24H20Cl2N2O6 — CID 90117554

IUPACmethyl 1-chloro-6-methoxyisoquinoline-4-carboxylate
SMILESCOC(=O)c1cnc(Cl)c2ccc(OC)cc12.COC(=O)c1cnc(Cl)c2ccc(OC)cc12
InChIInChI=1S/2C12H10ClNO3/c2*1-16-7-3-4-8-9(5-7)10(12(15)17-2)6-14-11(8)13/h2*3-6H,1-2H3
InChIKeySBVDERUQZZVDSR-UHFFFAOYSA-N
MW503.34 g/mol
LogP5.37
Rot. Bonds4

About methyl 1-chloro-6-methoxyisoquinoline-4-carboxylate

methyl 1-chloro-6-methoxyisoquinoline-4-carboxylate (PubChem CID 90117554) has the molecular formula C24H20Cl2N2O6 and a molecular weight of 503.34 g/mol. Its IUPAC name is methyl 1-chloro-6-methoxyisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-chloro-6-methoxyisoquinoline-4-carboxylate
PubChem CID90117554
Molecular FormulaC24H20Cl2N2O6
Molecular Weight503.34 g/mol
Exact Mass502.07
IUPAC Namemethyl 1-chloro-6-methoxyisoquinoline-4-carboxylate
SMILESCOC(=O)c1cnc(Cl)c2ccc(OC)cc12.COC(=O)c1cnc(Cl)c2ccc(OC)cc12
InChIInChI=1S/2C12H10ClNO3/c2*1-16-7-3-4-8-9(5-7)10(12(15)17-2)6-14-11(8)13/h2*3-6H,1-2H3
InChIKeySBVDERUQZZVDSR-UHFFFAOYSA-N
XLogP5.37
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.34
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 methyl 1-chloro-6-methoxyisoquinoline-4-carboxylate?
The IUPAC name of methyl 1-chloro-6-methoxyisoquinoline-4-carboxylate (CID 90117554) is methyl 1-chloro-6-methoxyisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 1-chloro-6-methoxyisoquinoline-4-carboxylate?
The canonical SMILES for methyl 1-chloro-6-methoxyisoquinoline-4-carboxylate is COC(=O)c1cnc(Cl)c2ccc(OC)cc12.COC(=O)c1cnc(Cl)c2ccc(OC)cc12.
What is the InChIKey of methyl 1-chloro-6-methoxyisoquinoline-4-carboxylate?
The InChIKey is SBVDERUQZZVDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H10ClNO3/c2*1-16-7-3-4-8-9(5-7)10(12(15)17-2)6-14-11(8)13/h2*3-6H,1-2H3.
What are the key properties of methyl 1-chloro-6-methoxyisoquinoline-4-carboxylate?
methyl 1-chloro-6-methoxyisoquinoline-4-carboxylate has a molecular weight of 503.34 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-chloro-6-methoxyisoquinoline-4-carboxylate is sourced from PubChem (CID 90117554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).