methyl 2-[2-(cyclohexylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C19H26N2O3 — CID 46346984

IUPACmethyl 2-[2-(cyclohexylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)CC1c2ccccc2CCN1C(=O)NC1CCCCC1
InChIInChI=1S/C19H26N2O3/c1-24-18(22)13-17-16-10-6-5-7-14(16)11-12-21(17)19(23)20-15-8-3-2-4-9-15/h5-7,10,15,17H,2-4,8-9,11-13H2,1H3,(H,20,23)
InChIKeyHLWTUVBIUHHBEF-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.19
Rot. Bonds3

About methyl 2-[2-(cyclohexylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate

methyl 2-[2-(cyclohexylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 46346984) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is methyl 2-[2-(cyclohexylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(cyclohexylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID46346984
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Namemethyl 2-[2-(cyclohexylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)CC1c2ccccc2CCN1C(=O)NC1CCCCC1
InChIInChI=1S/C19H26N2O3/c1-24-18(22)13-17-16-10-6-5-7-14(16)11-12-21(17)19(23)20-15-8-3-2-4-9-15/h5-7,10,15,17H,2-4,8-9,11-13H2,1H3,(H,20,23)
InChIKeyHLWTUVBIUHHBEF-UHFFFAOYSA-N
XLogP3.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[[(1S)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92711277
2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-cyclopentylacetamide
CID 63947796
ethyl 2-[2-[(3,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46274624
[1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl] benzoate
CID 15529341
1-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110024403
methyl 2-[(1S)-2-[(2-bromophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92711235
(1R)-1-ethyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 96549151
2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]acetamide
CID 97309302
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(cyclopropylcarbamoylamino)phenyl]acetamide
CID 55531968
3-cyclohexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea
CID 42710039
tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175898780
N-cyclohexyl-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110750027

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(cyclohexylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of methyl 2-[2-(cyclohexylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 46346984) is methyl 2-[2-(cyclohexylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-(cyclohexylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for methyl 2-[2-(cyclohexylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate is COC(=O)CC1c2ccccc2CCN1C(=O)NC1CCCCC1.
What is the InChIKey of methyl 2-[2-(cyclohexylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is HLWTUVBIUHHBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-24-18(22)13-17-16-10-6-5-7-14(16)11-12-21(17)19(23)20-15-8-3-2-4-9-15/h5-7,10,15,17H,2-4,8-9,11-13H2,1H3,(H,20,23).
What are the key properties of methyl 2-[2-(cyclohexylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
methyl 2-[2-(cyclohexylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 330.43 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(cyclohexylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 46346984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).