methyl 1-(1-methoxy-1,3-dioxobutan-2-yl)-3-methyl-1H-isoquinoline-2-carboxylate

C17H19NO5 — CID 16759895

IUPACmethyl 1-(1-methoxy-1,3-dioxobutan-2-yl)-3-methyl-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)C(C(C)=O)C1c2ccccc2C=C(C)N1C(=O)OC
InChIInChI=1S/C17H19NO5/c1-10-9-12-7-5-6-8-13(12)15(18(10)17(21)23-4)14(11(2)19)16(20)22-3/h5-9,14-15H,1-4H3
InChIKeyHJECTSCQBYPVQW-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.55
Rot. Bonds3

About methyl 1-(1-methoxy-1,3-dioxobutan-2-yl)-3-methyl-1H-isoquinoline-2-carboxylate

methyl 1-(1-methoxy-1,3-dioxobutan-2-yl)-3-methyl-1H-isoquinoline-2-carboxylate (PubChem CID 16759895) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is methyl 1-(1-methoxy-1,3-dioxobutan-2-yl)-3-methyl-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-methoxy-1,3-dioxobutan-2-yl)-3-methyl-1H-isoquinoline-2-carboxylate
PubChem CID16759895
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Namemethyl 1-(1-methoxy-1,3-dioxobutan-2-yl)-3-methyl-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)C(C(C)=O)C1c2ccccc2C=C(C)N1C(=O)OC
InChIInChI=1S/C17H19NO5/c1-10-9-12-7-5-6-8-13(12)15(18(10)17(21)23-4)14(11(2)19)16(20)22-3/h5-9,14-15H,1-4H3
InChIKeyHJECTSCQBYPVQW-UHFFFAOYSA-N
XLogP2.55
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-methoxy-1,3-dioxobutan-2-yl)-3-methyl-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 1-(1-methoxy-1,3-dioxobutan-2-yl)-3-methyl-1H-isoquinoline-2-carboxylate (CID 16759895) is methyl 1-(1-methoxy-1,3-dioxobutan-2-yl)-3-methyl-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 1-(1-methoxy-1,3-dioxobutan-2-yl)-3-methyl-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 1-(1-methoxy-1,3-dioxobutan-2-yl)-3-methyl-1H-isoquinoline-2-carboxylate is COC(=O)C(C(C)=O)C1c2ccccc2C=C(C)N1C(=O)OC.
What is the InChIKey of methyl 1-(1-methoxy-1,3-dioxobutan-2-yl)-3-methyl-1H-isoquinoline-2-carboxylate?
The InChIKey is HJECTSCQBYPVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-10-9-12-7-5-6-8-13(12)15(18(10)17(21)23-4)14(11(2)19)16(20)22-3/h5-9,14-15H,1-4H3.
What are the key properties of methyl 1-(1-methoxy-1,3-dioxobutan-2-yl)-3-methyl-1H-isoquinoline-2-carboxylate?
methyl 1-(1-methoxy-1,3-dioxobutan-2-yl)-3-methyl-1H-isoquinoline-2-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-methoxy-1,3-dioxobutan-2-yl)-3-methyl-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 16759895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).