methyl 1-(2-methoxy-2-oxoethyl)-3-methyl-1H-isoquinoline-2-carboxylate

C15H17NO4 — CID 16759317

IUPACmethyl 1-(2-methoxy-2-oxoethyl)-3-methyl-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)CC1c2ccccc2C=C(C)N1C(=O)OC
InChIInChI=1S/C15H17NO4/c1-10-8-11-6-4-5-7-12(11)13(9-14(17)19-2)16(10)15(18)20-3/h4-8,13H,9H2,1-3H3
InChIKeyYZMAWEADVYQVQN-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.73
Rot. Bonds2

About methyl 1-(2-methoxy-2-oxoethyl)-3-methyl-1H-isoquinoline-2-carboxylate

methyl 1-(2-methoxy-2-oxoethyl)-3-methyl-1H-isoquinoline-2-carboxylate (PubChem CID 16759317) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl 1-(2-methoxy-2-oxoethyl)-3-methyl-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methoxy-2-oxoethyl)-3-methyl-1H-isoquinoline-2-carboxylate
PubChem CID16759317
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl 1-(2-methoxy-2-oxoethyl)-3-methyl-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)CC1c2ccccc2C=C(C)N1C(=O)OC
InChIInChI=1S/C15H17NO4/c1-10-8-11-6-4-5-7-12(11)13(9-14(17)19-2)16(10)15(18)20-3/h4-8,13H,9H2,1-3H3
InChIKeyYZMAWEADVYQVQN-UHFFFAOYSA-N
XLogP2.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-(2-methoxy-2-oxoethyl)-3-methyl-1H-isoquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methoxy-2-oxoethyl)-3-methyl-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 1-(2-methoxy-2-oxoethyl)-3-methyl-1H-isoquinoline-2-carboxylate (CID 16759317) is methyl 1-(2-methoxy-2-oxoethyl)-3-methyl-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 1-(2-methoxy-2-oxoethyl)-3-methyl-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 1-(2-methoxy-2-oxoethyl)-3-methyl-1H-isoquinoline-2-carboxylate is COC(=O)CC1c2ccccc2C=C(C)N1C(=O)OC.
What is the InChIKey of methyl 1-(2-methoxy-2-oxoethyl)-3-methyl-1H-isoquinoline-2-carboxylate?
The InChIKey is YZMAWEADVYQVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-10-8-11-6-4-5-7-12(11)13(9-14(17)19-2)16(10)15(18)20-3/h4-8,13H,9H2,1-3H3.
What are the key properties of methyl 1-(2-methoxy-2-oxoethyl)-3-methyl-1H-isoquinoline-2-carboxylate?
methyl 1-(2-methoxy-2-oxoethyl)-3-methyl-1H-isoquinoline-2-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methoxy-2-oxoethyl)-3-methyl-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 16759317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).