ethyl 2-(naphthalen-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C23H23NO2 — CID 70689937

IUPACethyl 2-(naphthalen-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1Cc1cccc2ccccc12
InChIInChI=1S/C23H23NO2/c1-2-26-23(25)22-14-18-9-3-4-10-19(18)15-24(22)16-20-12-7-11-17-8-5-6-13-21(17)20/h3-13,22H,2,14-16H2,1H3
InChIKeyXGOZTYIMDBGKCW-UHFFFAOYSA-N
MW345.44 g/mol
LogP4.33
Rot. Bonds4

About ethyl 2-(naphthalen-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

ethyl 2-(naphthalen-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 70689937) has the molecular formula C23H23NO2 and a molecular weight of 345.44 g/mol. Its IUPAC name is ethyl 2-(naphthalen-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(naphthalen-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID70689937
Molecular FormulaC23H23NO2
Molecular Weight345.44 g/mol
Exact Mass345.17
IUPAC Nameethyl 2-(naphthalen-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1Cc1cccc2ccccc12
InChIInChI=1S/C23H23NO2/c1-2-26-23(25)22-14-18-9-3-4-10-19(18)15-24(22)16-20-12-7-11-17-8-5-6-13-21(17)20/h3-13,22H,2,14-16H2,1H3
InChIKeyXGOZTYIMDBGKCW-UHFFFAOYSA-N
XLogP4.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(2,3-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 3436304
ethyl 2-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 176846979
methyl (3S)-2-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758292
ethyl 1-(naphthalen-1-ylmethyl)piperidine-3-carboxylate
CID 2838593
4-hydroxy-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylic acid
CID 114351359
[4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylphenyl] acetate
CID 46992453
(3S)-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 99951668
methyl (3S)-2-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8693785
ethyl 2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 156702635
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
(3S)-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895930
methyl 2-[2-[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70057574

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(naphthalen-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(naphthalen-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 70689937) is ethyl 2-(naphthalen-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(naphthalen-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(naphthalen-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)C1Cc2ccccc2CN1Cc1cccc2ccccc12.
What is the InChIKey of ethyl 2-(naphthalen-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is XGOZTYIMDBGKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO2/c1-2-26-23(25)22-14-18-9-3-4-10-19(18)15-24(22)16-20-12-7-11-17-8-5-6-13-21(17)20/h3-13,22H,2,14-16H2,1H3.
What are the key properties of ethyl 2-(naphthalen-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
ethyl 2-(naphthalen-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(naphthalen-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 70689937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).