ethyl 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C15H21NO2 — CID 10106025

IUPACethyl 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2ccccc2C1C(C)C
InChIInChI=1S/C15H21NO2/c1-4-18-15(17)16-10-9-12-7-5-6-8-13(12)14(16)11(2)3/h5-8,11,14H,4,9-10H2,1-3H3
InChIKeyLABMZBGOHUJCSW-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.40
Rot. Bonds2

About ethyl 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate

ethyl 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 10106025) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is ethyl 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID10106025
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Nameethyl 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2ccccc2C1C(C)C
InChIInChI=1S/C15H21NO2/c1-4-18-15(17)16-10-9-12-7-5-6-8-13(12)14(16)11(2)3/h5-8,11,14H,4,9-10H2,1-3H3
InChIKeyLABMZBGOHUJCSW-UHFFFAOYSA-N
XLogP3.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methylsulfonyl-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110628080
ethyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-3-oxobutanoate
CID 10859641
N-[3-oxo-3-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 110354331
ethyl 1-(2,5-dihydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15113402
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
(3-methylphenyl)-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110288878
ethyl 1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59536356
ethyl 1-methyl-1,3-dihydroisoindole-2-carboxylate
CID 126758255
N,N-dimethyl-4-(1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
CID 110288886
1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 12786685
ethyl 2-[2-[(3,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46274624
(1,3-diphenyl-5-propylpyrazol-4-yl)-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 143069713

Frequently Asked Questions

What is the IUPAC name of ethyl 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 10106025) is ethyl 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOC(=O)N1CCc2ccccc2C1C(C)C.
What is the InChIKey of ethyl 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is LABMZBGOHUJCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-18-15(17)16-10-9-12-7-5-6-8-13(12)14(16)11(2)3/h5-8,11,14H,4,9-10H2,1-3H3.
What are the key properties of ethyl 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
ethyl 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 247.34 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 10106025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).