dimethyl 2-(2-methoxycarbonyl-3-methyl-1H-isoquinolin-1-yl)propanedioate

C17H19NO6 — CID 16759864

IUPACdimethyl 2-(2-methoxycarbonyl-3-methyl-1H-isoquinolin-1-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1c2ccccc2C=C(C)N1C(=O)OC
InChIInChI=1S/C17H19NO6/c1-10-9-11-7-5-6-8-12(11)14(18(10)17(21)24-4)13(15(19)22-2)16(20)23-3/h5-9,13-14H,1-4H3
InChIKeyOOPQFRVEFFZVSY-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.13
Rot. Bonds3

About dimethyl 2-(2-methoxycarbonyl-3-methyl-1H-isoquinolin-1-yl)propanedioate

dimethyl 2-(2-methoxycarbonyl-3-methyl-1H-isoquinolin-1-yl)propanedioate (PubChem CID 16759864) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is dimethyl 2-(2-methoxycarbonyl-3-methyl-1H-isoquinolin-1-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-methoxycarbonyl-3-methyl-1H-isoquinolin-1-yl)propanedioate
PubChem CID16759864
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Namedimethyl 2-(2-methoxycarbonyl-3-methyl-1H-isoquinolin-1-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1c2ccccc2C=C(C)N1C(=O)OC
InChIInChI=1S/C17H19NO6/c1-10-9-11-7-5-6-8-12(11)14(18(10)17(21)24-4)13(15(19)22-2)16(20)23-3/h5-9,13-14H,1-4H3
InChIKeyOOPQFRVEFFZVSY-UHFFFAOYSA-N
XLogP2.13
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-methoxycarbonyl-3-methyl-1H-isoquinolin-1-yl)propanedioate?
The IUPAC name of dimethyl 2-(2-methoxycarbonyl-3-methyl-1H-isoquinolin-1-yl)propanedioate (CID 16759864) is dimethyl 2-(2-methoxycarbonyl-3-methyl-1H-isoquinolin-1-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(2-methoxycarbonyl-3-methyl-1H-isoquinolin-1-yl)propanedioate?
The canonical SMILES for dimethyl 2-(2-methoxycarbonyl-3-methyl-1H-isoquinolin-1-yl)propanedioate is COC(=O)C(C(=O)OC)C1c2ccccc2C=C(C)N1C(=O)OC.
What is the InChIKey of dimethyl 2-(2-methoxycarbonyl-3-methyl-1H-isoquinolin-1-yl)propanedioate?
The InChIKey is OOPQFRVEFFZVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c1-10-9-11-7-5-6-8-12(11)14(18(10)17(21)24-4)13(15(19)22-2)16(20)23-3/h5-9,13-14H,1-4H3.
What are the key properties of dimethyl 2-(2-methoxycarbonyl-3-methyl-1H-isoquinolin-1-yl)propanedioate?
dimethyl 2-(2-methoxycarbonyl-3-methyl-1H-isoquinolin-1-yl)propanedioate has a molecular weight of 333.34 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-methoxycarbonyl-3-methyl-1H-isoquinolin-1-yl)propanedioate is sourced from PubChem (CID 16759864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).