methyl 2-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C20H23NO3 — CID 112799975

IUPACmethyl 2-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1CCc1ccc(OC)cc1
InChIInChI=1S/C20H23NO3/c1-23-18-9-7-15(8-10-18)11-12-21-14-17-6-4-3-5-16(17)13-19(21)20(22)24-2/h3-10,19H,11-14H2,1-2H3
InChIKeyTUMYNHRJNZPJSA-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.84
Rot. Bonds5

About methyl 2-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 112799975) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl 2-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID112799975
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Namemethyl 2-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1CCc1ccc(OC)cc1
InChIInChI=1S/C20H23NO3/c1-23-18-9-7-15(8-10-18)11-12-21-14-17-6-4-3-5-16(17)13-19(21)20(22)24-2/h3-10,19H,11-14H2,1-2H3
InChIKeyTUMYNHRJNZPJSA-UHFFFAOYSA-N
XLogP2.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
methyl (3R)-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8591025
3-[(3R)-3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]propane-1-sulfonic acid
CID 9494237
2-[3-(4-methoxyphenyl)propyl]-3-methyl-3,4-dihydro-1H-isoquinoline
CID 110457305
methyl (3R)-2-[2-(benzylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758604
methoxymethane;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91129001
N,N-dimethylmethanamine;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91526196
methyl 1-(2-phenylethyl)azetidine-2-carboxylate
CID 4196688
methyl (3R)-2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758250
methyl (3R)-2-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8693763
[(3S)-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanol
CID 101010637
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 112799975) is methyl 2-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1CCc1ccc(OC)cc1.
What is the InChIKey of methyl 2-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is TUMYNHRJNZPJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-23-18-9-7-15(8-10-18)11-12-21-14-17-6-4-3-5-16(17)13-19(21)20(22)24-2/h3-10,19H,11-14H2,1-2H3.
What are the key properties of methyl 2-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 112799975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).