ethyl 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)quinoline-3-carboxylate

C22H22N2O2 — CID 66551066

IUPACethyl 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cc2ccccc2nc1CN1CCc2ccccc2C1
InChIInChI=1S/C22H22N2O2/c1-2-26-22(25)19-13-17-8-5-6-10-20(17)23-21(19)15-24-12-11-16-7-3-4-9-18(16)14-24/h3-10,13H,2,11-12,14-15H2,1H3
InChIKeyYFOWWTXRUMZAFE-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.97
Rot. Bonds4

About ethyl 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)quinoline-3-carboxylate

ethyl 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)quinoline-3-carboxylate (PubChem CID 66551066) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is ethyl 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)quinoline-3-carboxylate
PubChem CID66551066
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Nameethyl 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cc2ccccc2nc1CN1CCc2ccccc2C1
InChIInChI=1S/C22H22N2O2/c1-2-26-22(25)19-13-17-8-5-6-10-20(17)23-21(19)15-24-12-11-16-7-3-4-9-18(16)14-24/h3-10,13H,2,11-12,14-15H2,1H3
InChIKeyYFOWWTXRUMZAFE-UHFFFAOYSA-N
XLogP3.97
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-aminoquinoline-3-carboxylic acid;ethyl 2-aminoquinoline-3-carboxylate
CID 161289500
ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate;hydrochloride
CID 163325539
ethyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2,6-dimethylpyridine-3-carboxylate
CID 4788353
ethyl 4-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylate
CID 6472680
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperazine-1-carboxylate
CID 109000030
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperazine-1-carboxylate
CID 3049465
ethyl 2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate
CID 2134491
ethyl 3-(4-methoxybenzoyl)quinoline-2-carboxylate
CID 176908691
ethyl 2-amino-2-cyclopropyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 63906631
ethyl 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 41334880
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dipropylpropanamide
CID 109024565
ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
CID 63152972

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)quinoline-3-carboxylate (CID 66551066) is ethyl 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)quinoline-3-carboxylate is CCOC(=O)c1cc2ccccc2nc1CN1CCc2ccccc2C1.
What is the InChIKey of ethyl 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)quinoline-3-carboxylate?
The InChIKey is YFOWWTXRUMZAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-2-26-22(25)19-13-17-8-5-6-10-20(17)23-21(19)15-24-12-11-16-7-3-4-9-18(16)14-24/h3-10,13H,2,11-12,14-15H2,1H3.
What are the key properties of ethyl 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)quinoline-3-carboxylate?
ethyl 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)quinoline-3-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)quinoline-3-carboxylate is sourced from PubChem (CID 66551066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).