methyl 4-hydroxy-2-(2-methylphenyl)-1H-isoquinoline-3-carboxylate

C18H17NO3 — CID 54721963

IUPACmethyl 4-hydroxy-2-(2-methylphenyl)-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1=C(O)c2ccccc2CN1c1ccccc1C
InChIInChI=1S/C18H17NO3/c1-12-7-3-6-10-15(12)19-11-13-8-4-5-9-14(13)17(20)16(19)18(21)22-2/h3-10,20H,11H2,1-2H3
InChIKeyRQILEAHPOSEJLQ-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.41
Rot. Bonds2

About methyl 4-hydroxy-2-(2-methylphenyl)-1H-isoquinoline-3-carboxylate

methyl 4-hydroxy-2-(2-methylphenyl)-1H-isoquinoline-3-carboxylate (PubChem CID 54721963) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 4-hydroxy-2-(2-methylphenyl)-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-2-(2-methylphenyl)-1H-isoquinoline-3-carboxylate
PubChem CID54721963
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Namemethyl 4-hydroxy-2-(2-methylphenyl)-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1=C(O)c2ccccc2CN1c1ccccc1C
InChIInChI=1S/C18H17NO3/c1-12-7-3-6-10-15(12)19-11-13-8-4-5-9-14(13)17(20)16(19)18(21)22-2/h3-10,20H,11H2,1-2H3
InChIKeyRQILEAHPOSEJLQ-UHFFFAOYSA-N
XLogP3.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-2-(2-methylphenyl)-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-2-(2-methylphenyl)-1H-isoquinoline-3-carboxylate (CID 54721963) is methyl 4-hydroxy-2-(2-methylphenyl)-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-2-(2-methylphenyl)-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-2-(2-methylphenyl)-1H-isoquinoline-3-carboxylate is COC(=O)C1=C(O)c2ccccc2CN1c1ccccc1C.
What is the InChIKey of methyl 4-hydroxy-2-(2-methylphenyl)-1H-isoquinoline-3-carboxylate?
The InChIKey is RQILEAHPOSEJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-12-7-3-6-10-15(12)19-11-13-8-4-5-9-14(13)17(20)16(19)18(21)22-2/h3-10,20H,11H2,1-2H3.
What are the key properties of methyl 4-hydroxy-2-(2-methylphenyl)-1H-isoquinoline-3-carboxylate?
methyl 4-hydroxy-2-(2-methylphenyl)-1H-isoquinoline-3-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-2-(2-methylphenyl)-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 54721963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).