methyl 4-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoate

C20H21NO3 — CID 97027147

IUPACmethyl 4-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoate
SMILESCC[C@H]1c2ccccc2CCN1C(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C20H21NO3/c1-3-18-17-7-5-4-6-14(17)12-13-21(18)19(22)15-8-10-16(11-9-15)20(23)24-2/h4-11,18H,3,12-13H2,1-2H3/t18-/m0/s1
InChIKeyGDUZLRGBXVZFNG-SFHVURJKSA-N
MW323.39 g/mol
LogP3.62
Rot. Bonds3

About methyl 4-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoate

methyl 4-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoate (PubChem CID 97027147) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is methyl 4-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoate
PubChem CID97027147
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Namemethyl 4-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoate
SMILESCC[C@H]1c2ccccc2CCN1C(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C20H21NO3/c1-3-18-17-7-5-4-6-14(17)12-13-21(18)19(22)15-8-10-16(11-9-15)20(23)24-2/h4-11,18H,3,12-13H2,1-2H3/t18-/m0/s1
InChIKeyGDUZLRGBXVZFNG-SFHVURJKSA-N
XLogP3.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoate with MolForge

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Related Compounds

N-[4-(1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]furan-2-carboxamide
CID 86951744
(1R)-1-ethyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 96549151
N-[[(1R)-2-benzoyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
CID 1357331
cyclopent-3-en-1-yl-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 71930116
(2,4-dimethyl-1,3-oxazol-5-yl)-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 71984216
(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-(3-methylimidazo[4,5-b]pyridin-6-yl)methanone
CID 75499937
(1R)-1-ethyl-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 99577079
[4-(aminomethyl)phenyl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 119320591
[1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl] benzoate
CID 15529341
N-[2-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide
CID 71977663
1-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one
CID 97027144
2-(3,4-dimethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212854

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoate (CID 97027147) is methyl 4-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoate is CC[C@H]1c2ccccc2CCN1C(=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoate?
The InChIKey is GDUZLRGBXVZFNG-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21NO3/c1-3-18-17-7-5-4-6-14(17)12-13-21(18)19(22)15-8-10-16(11-9-15)20(23)24-2/h4-11,18H,3,12-13H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoate?
methyl 4-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoate has a molecular weight of 323.39 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoate is sourced from PubChem (CID 97027147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).