methyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate

C16H17NO3 — CID 135003092

IUPACmethyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/N1C=Cc2ccccc2C1CC(C)=O
InChIInChI=1S/C16H17NO3/c1-12(18)11-15-14-6-4-3-5-13(14)7-9-17(15)10-8-16(19)20-2/h3-10,15H,11H2,1-2H3/b10-8+
InChIKeyVDPOUILOCDHLRX-CSKARUKUSA-N
MW271.32 g/mol
LogP2.68
Rot. Bonds4

About methyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate

methyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate (PubChem CID 135003092) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate
PubChem CID135003092
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/N1C=Cc2ccccc2C1CC(C)=O
InChIInChI=1S/C16H17NO3/c1-12(18)11-15-14-6-4-3-5-13(14)7-9-17(15)10-8-16(19)20-2/h3-10,15H,11H2,1-2H3/b10-8+
InChIKeyVDPOUILOCDHLRX-CSKARUKUSA-N
XLogP2.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(1-benzyl-4-oxo-2,3-dihydropyridin-5-yl)prop-2-enoate
CID 44202079
methyl 3-cyclopropyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate
CID 16759314
methyl 3-methyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate
CID 16759320
methyl 3-heptyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate
CID 16759036
methyl 3-heptyl-1-phenacyl-1H-isoquinoline-2-carboxylate
CID 16759860
methyl 1-methyl-2-phenyl-2H-pyridine-5-carboxylate
CID 338160
diethyl 1-(2,2,2-trifluoroacetyl)-11bH-benzo[a]quinolizine-3,4-dicarboxylate
CID 135003789
Ethyl 1-(2-oxo-2-phenylethyl)isoquinoline-2(1H)-carboxylate
CID 12737530
ethyl 1-(2-oxocyclohexyl)-1H-isoquinoline-2-carboxylate
CID 12737532
methyl 1-benzyl-4-phenyl-4H-pyridine-3-carboxylate
CID 101023603
methyl (2R)-4-oxo-2-phenyl-2,3-dihydropyridine-1-carboxylate
CID 102127135
dimethyl (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 139221401

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate (CID 135003092) is methyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate is COC(=O)/C=C/N1C=Cc2ccccc2C1CC(C)=O.
What is the InChIKey of methyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate?
The InChIKey is VDPOUILOCDHLRX-CSKARUKUSA-N. The full InChI is InChI=1S/C16H17NO3/c1-12(18)11-15-14-6-4-3-5-13(14)7-9-17(15)10-8-16(19)20-2/h3-10,15H,11H2,1-2H3/b10-8+.
What are the key properties of methyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate?
methyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate has a molecular weight of 271.32 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate is sourced from PubChem (CID 135003092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).