[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C17H18N2O3 — CID 4783829

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H18N2O3/c1-18-9-4-7-15(18)17(21)22-12-16(20)19-10-8-13-5-2-3-6-14(13)11-19/h2-7,9H,8,10-12H2,1H3
InChIKeyLCRYRKKYCDVHIN-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.77
Rot. Bonds3

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 4783829) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID4783829
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H18N2O3/c1-18-9-4-7-15(18)17(21)22-12-16(20)19-10-8-13-5-2-3-6-14(13)11-19/h2-7,9H,8,10-12H2,1H3
InChIKeyLCRYRKKYCDVHIN-UHFFFAOYSA-N
XLogP1.77
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-methylpyrrole-2-carboxylate
CID 2411157
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2412097
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 4991839
Ethyl isoquinolin-3-carboxylate
CID 11435602
Nicotinic acid 2-(2,3-dihydro-indol-1-yl)-2-oxo-ethyl ester
CID 655828
Pyridine-2-carboxylic acid benzylcarbamoyl-methyl ester
CID 2351947
[1-(2,5-Dimethylphenyl)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 2999396
ethyl 4-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-1-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3237779
benzyl 2-[(2S)-1-(isoquinoline-3-carbonyl)pyrrolidin-2-yl]acetate
CID 54585456
Ethyl 1-[[2-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
CID 71453845
Ethyl 1-[[4-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
CID 71457365
Ethyl 1-[[3-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
CID 71459225

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 4783829) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is LCRYRKKYCDVHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-18-9-4-7-15(18)17(21)22-12-16(20)19-10-8-13-5-2-3-6-14(13)11-19/h2-7,9H,8,10-12H2,1H3.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 4783829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).