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

C17H19NO3 — CID 16759314

IUPACmethyl 3-cyclopropyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1C(C2CC2)=Cc2ccccc2C1CC(C)=O
InChIInChI=1S/C17H19NO3/c1-11(19)9-16-14-6-4-3-5-13(14)10-15(12-7-8-12)18(16)17(20)21-2/h3-6,10,12,16H,7-9H2,1-2H3
InChIKeyMCRLQLIOLIFZHQ-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.54
Rot. Bonds3

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

methyl 3-cyclopropyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate (PubChem CID 16759314) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl 3-cyclopropyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate
PubChem CID16759314
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Namemethyl 3-cyclopropyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1C(C2CC2)=Cc2ccccc2C1CC(C)=O
InChIInChI=1S/C17H19NO3/c1-11(19)9-16-14-6-4-3-5-13(14)10-15(12-7-8-12)18(16)17(20)21-2/h3-6,10,12,16H,7-9H2,1-2H3
InChIKeyMCRLQLIOLIFZHQ-UHFFFAOYSA-N
XLogP3.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 3-cyclopropyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate (CID 16759314) is methyl 3-cyclopropyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 3-cyclopropyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 3-cyclopropyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate is COC(=O)N1C(C2CC2)=Cc2ccccc2C1CC(C)=O.
What is the InChIKey of methyl 3-cyclopropyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate?
The InChIKey is MCRLQLIOLIFZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-11(19)9-16-14-6-4-3-5-13(14)10-15(12-7-8-12)18(16)17(20)21-2/h3-6,10,12,16H,7-9H2,1-2H3.
What are the key properties of methyl 3-cyclopropyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate?
methyl 3-cyclopropyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 16759314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).