methyl 3-methyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate

C15H17NO3 — CID 16759320

IUPACmethyl 3-methyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1C(C)=Cc2ccccc2C1CC(C)=O
InChIInChI=1S/C15H17NO3/c1-10-8-12-6-4-5-7-13(12)14(9-11(2)17)16(10)15(18)19-3/h4-8,14H,9H2,1-3H3
InChIKeyCDLJRFNPJFNCHU-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.15
Rot. Bonds2

About methyl 3-methyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate

methyl 3-methyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate (PubChem CID 16759320) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 3-methyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate
PubChem CID16759320
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Namemethyl 3-methyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1C(C)=Cc2ccccc2C1CC(C)=O
InChIInChI=1S/C15H17NO3/c1-10-8-12-6-4-5-7-13(12)14(9-11(2)17)16(10)15(18)19-3/h4-8,14H,9H2,1-3H3
InChIKeyCDLJRFNPJFNCHU-UHFFFAOYSA-N
XLogP3.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 3-methyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate (CID 16759320) is methyl 3-methyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 3-methyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate is COC(=O)N1C(C)=Cc2ccccc2C1CC(C)=O.
What is the InChIKey of methyl 3-methyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate?
The InChIKey is CDLJRFNPJFNCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-10-8-12-6-4-5-7-13(12)14(9-11(2)17)16(10)15(18)19-3/h4-8,14H,9H2,1-3H3.
What are the key properties of methyl 3-methyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate?
methyl 3-methyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 16759320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).