ethyl 1-(2-oxocyclohexyl)-1H-isoquinoline-2-carboxylate

C18H21NO3 — CID 12737532

IUPACethyl 1-(2-oxocyclohexyl)-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1C=Cc2ccccc2C1C1CCCCC1=O
InChIInChI=1S/C18H21NO3/c1-2-22-18(21)19-12-11-13-7-3-4-8-14(13)17(19)15-9-5-6-10-16(15)20/h3-4,7-8,11-12,15,17H,2,5-6,9-10H2,1H3
InChIKeyYDSDSEXKEFPTGE-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.93
Rot. Bonds2

About ethyl 1-(2-oxocyclohexyl)-1H-isoquinoline-2-carboxylate

ethyl 1-(2-oxocyclohexyl)-1H-isoquinoline-2-carboxylate (PubChem CID 12737532) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is ethyl 1-(2-oxocyclohexyl)-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-oxocyclohexyl)-1H-isoquinoline-2-carboxylate
PubChem CID12737532
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Nameethyl 1-(2-oxocyclohexyl)-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1C=Cc2ccccc2C1C1CCCCC1=O
InChIInChI=1S/C18H21NO3/c1-2-22-18(21)19-12-11-13-7-3-4-8-14(13)17(19)15-9-5-6-10-16(15)20/h3-4,7-8,11-12,15,17H,2,5-6,9-10H2,1H3
InChIKeyYDSDSEXKEFPTGE-UHFFFAOYSA-N
XLogP3.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Boc-2-phenyl-piperidin-4-one
CID 44558601
ethyl N-[(2-oxocyclohexyl)(phenyl)methyl]carbamate
CID 2999916
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 3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate
CID 16759882
methyl 3-methyl-1-[(E)-2-methyl-4-oxopent-2-enyl]-1H-isoquinoline-2-carboxylate
CID 16759323
methyl 1-(1-methoxy-1,3-dioxobutan-2-yl)-3-methyl-1H-isoquinoline-2-carboxylate
CID 16759895
methyl 3-methyl-1-(2-methyl-4-oxopent-2-enyl)-1H-isoquinoline-2-carboxylate
CID 49859088
Ethyl 1-(2-oxo-2-phenylethyl)isoquinoline-2(1H)-carboxylate
CID 12737530
methyl (2R)-4-oxo-2-phenyl-2,3-dihydropyridine-1-carboxylate
CID 102127135

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-oxocyclohexyl)-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl 1-(2-oxocyclohexyl)-1H-isoquinoline-2-carboxylate (CID 12737532) is ethyl 1-(2-oxocyclohexyl)-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 1-(2-oxocyclohexyl)-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 1-(2-oxocyclohexyl)-1H-isoquinoline-2-carboxylate is CCOC(=O)N1C=Cc2ccccc2C1C1CCCCC1=O.
What is the InChIKey of ethyl 1-(2-oxocyclohexyl)-1H-isoquinoline-2-carboxylate?
The InChIKey is YDSDSEXKEFPTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-2-22-18(21)19-12-11-13-7-3-4-8-14(13)17(19)15-9-5-6-10-16(15)20/h3-4,7-8,11-12,15,17H,2,5-6,9-10H2,1H3.
What are the key properties of ethyl 1-(2-oxocyclohexyl)-1H-isoquinoline-2-carboxylate?
ethyl 1-(2-oxocyclohexyl)-1H-isoquinoline-2-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-oxocyclohexyl)-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 12737532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).