methyl 3-chloro-1-[(4-methylcyclohexyl)methoxy]isoquinoline-6-carboxylate

C19H22ClNO3 — CID 161332854

IUPACmethyl 3-chloro-1-[(4-methylcyclohexyl)methoxy]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(OCC3CCC(C)CC3)nc(Cl)cc2c1
InChIInChI=1S/C19H22ClNO3/c1-12-3-5-13(6-4-12)11-24-18-16-8-7-14(19(22)23-2)9-15(16)10-17(20)21-18/h7-10,12-13H,3-6,11H2,1-2H3
InChIKeyWFNNKCAZOOKKND-UHFFFAOYSA-N
MW347.84 g/mol
LogP4.88
Rot. Bonds4

About methyl 3-chloro-1-[(4-methylcyclohexyl)methoxy]isoquinoline-6-carboxylate

methyl 3-chloro-1-[(4-methylcyclohexyl)methoxy]isoquinoline-6-carboxylate (PubChem CID 161332854) has the molecular formula C19H22ClNO3 and a molecular weight of 347.84 g/mol. Its IUPAC name is methyl 3-chloro-1-[(4-methylcyclohexyl)methoxy]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-1-[(4-methylcyclohexyl)methoxy]isoquinoline-6-carboxylate
PubChem CID161332854
Molecular FormulaC19H22ClNO3
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC Namemethyl 3-chloro-1-[(4-methylcyclohexyl)methoxy]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(OCC3CCC(C)CC3)nc(Cl)cc2c1
InChIInChI=1S/C19H22ClNO3/c1-12-3-5-13(6-4-12)11-24-18-16-8-7-14(19(22)23-2)9-15(16)10-17(20)21-18/h7-10,12-13H,3-6,11H2,1-2H3
InChIKeyWFNNKCAZOOKKND-UHFFFAOYSA-N
XLogP4.88
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-chloro-1-[(4-methylcyclohexyl)methoxy]isoquinoline-6-carboxylate?
The IUPAC name of methyl 3-chloro-1-[(4-methylcyclohexyl)methoxy]isoquinoline-6-carboxylate (CID 161332854) is methyl 3-chloro-1-[(4-methylcyclohexyl)methoxy]isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 3-chloro-1-[(4-methylcyclohexyl)methoxy]isoquinoline-6-carboxylate?
The canonical SMILES for methyl 3-chloro-1-[(4-methylcyclohexyl)methoxy]isoquinoline-6-carboxylate is COC(=O)c1ccc2c(OCC3CCC(C)CC3)nc(Cl)cc2c1.
What is the InChIKey of methyl 3-chloro-1-[(4-methylcyclohexyl)methoxy]isoquinoline-6-carboxylate?
The InChIKey is WFNNKCAZOOKKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3/c1-12-3-5-13(6-4-12)11-24-18-16-8-7-14(19(22)23-2)9-15(16)10-17(20)21-18/h7-10,12-13H,3-6,11H2,1-2H3.
What are the key properties of methyl 3-chloro-1-[(4-methylcyclohexyl)methoxy]isoquinoline-6-carboxylate?
methyl 3-chloro-1-[(4-methylcyclohexyl)methoxy]isoquinoline-6-carboxylate has a molecular weight of 347.84 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-1-[(4-methylcyclohexyl)methoxy]isoquinoline-6-carboxylate is sourced from PubChem (CID 161332854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).