methyl 2-[(1R)-2-[(2,4-dimethylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C25H32N2O5 — CID 92711248

IUPACmethyl 2-[(1R)-2-[(2,4-dimethylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCCOc1cc2c(cc1OCC)[C@@H](CC(=O)OC)N(C(=O)Nc1ccc(C)cc1C)CC2
InChIInChI=1S/C25H32N2O5/c1-6-31-22-13-18-10-11-27(25(29)26-20-9-8-16(3)12-17(20)4)21(15-24(28)30-5)19(18)14-23(22)32-7-2/h8-9,12-14,21H,6-7,10-11,15H2,1-5H3,(H,26,29)/t21-/m1/s1
InChIKeyVEEXQTDRHQPKMR-OAQYLSRUSA-N
MW440.54 g/mol
LogP4.80
Rot. Bonds7

About methyl 2-[(1R)-2-[(2,4-dimethylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

methyl 2-[(1R)-2-[(2,4-dimethylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 92711248) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is methyl 2-[(1R)-2-[(2,4-dimethylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R)-2-[(2,4-dimethylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID92711248
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Namemethyl 2-[(1R)-2-[(2,4-dimethylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCCOc1cc2c(cc1OCC)[C@@H](CC(=O)OC)N(C(=O)Nc1ccc(C)cc1C)CC2
InChIInChI=1S/C25H32N2O5/c1-6-31-22-13-18-10-11-27(25(29)26-20-9-8-16(3)12-17(20)4)21(15-24(28)30-5)19(18)14-23(22)32-7-2/h8-9,12-14,21H,6-7,10-11,15H2,1-5H3,(H,26,29)/t21-/m1/s1
InChIKeyVEEXQTDRHQPKMR-OAQYLSRUSA-N
XLogP4.80
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1R)-2-[(2,4-dimethylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[(1S)-2-[(2-chloro-4-methylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92711221
methyl 2-[(1R)-6,7-diethoxy-2-[(2-methoxyphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92711208
methyl 2-[(1S)-2-[(2-bromophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92711235
methyl 2-[2-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46346932
methyl 2-[2-[(3-chlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46346911
methyl 2-[[(1S)-6,7-dimethoxy-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92711267
2-[2-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46347001
2-[(1S)-6,7-diethoxy-2-[(3-fluoro-4-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 92687603
methyl 3-[[(1S)-6,7-dimethoxy-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]thiophene-2-carboxylate
CID 92725684
methyl 2-[(1R)-2-[(4-chlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 9166517
ethyl 2-[[(1S)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92711277
methyl 2-[(1S)-2-(3,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92705038

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-2-[(2,4-dimethylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of methyl 2-[(1R)-2-[(2,4-dimethylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 92711248) is methyl 2-[(1R)-2-[(2,4-dimethylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R)-2-[(2,4-dimethylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R)-2-[(2,4-dimethylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is CCOc1cc2c(cc1OCC)[C@@H](CC(=O)OC)N(C(=O)Nc1ccc(C)cc1C)CC2.
What is the InChIKey of methyl 2-[(1R)-2-[(2,4-dimethylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is VEEXQTDRHQPKMR-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-6-31-22-13-18-10-11-27(25(29)26-20-9-8-16(3)12-17(20)4)21(15-24(28)30-5)19(18)14-23(22)32-7-2/h8-9,12-14,21H,6-7,10-11,15H2,1-5H3,(H,26,29)/t21-/m1/s1.
What are the key properties of methyl 2-[(1R)-2-[(2,4-dimethylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
methyl 2-[(1R)-2-[(2,4-dimethylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 440.54 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R)-2-[(2,4-dimethylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 92711248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).