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

C23H27ClN2O5 — CID 46346911

IUPACmethyl 2-[2-[(3-chlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCCOc1cc2c(cc1OCC)C(CC(=O)OC)N(C(=O)Nc1cccc(Cl)c1)CC2
InChIInChI=1S/C23H27ClN2O5/c1-4-30-20-11-15-9-10-26(23(28)25-17-8-6-7-16(24)12-17)19(14-22(27)29-3)18(15)13-21(20)31-5-2/h6-8,11-13,19H,4-5,9-10,14H2,1-3H3,(H,25,28)
InChIKeyIGGCANNXNPMEBE-UHFFFAOYSA-N
MW446.93 g/mol
LogP4.83
Rot. Bonds7

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

methyl 2-[2-[(3-chlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 46346911) has the molecular formula C23H27ClN2O5 and a molecular weight of 446.93 g/mol. Its IUPAC name is methyl 2-[2-[(3-chlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(3-chlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID46346911
Molecular FormulaC23H27ClN2O5
Molecular Weight446.93 g/mol
Exact Mass446.16
IUPAC Namemethyl 2-[2-[(3-chlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCCOc1cc2c(cc1OCC)C(CC(=O)OC)N(C(=O)Nc1cccc(Cl)c1)CC2
InChIInChI=1S/C23H27ClN2O5/c1-4-30-20-11-15-9-10-26(23(28)25-17-8-6-7-16(24)12-17)19(14-22(27)29-3)18(15)13-21(20)31-5-2/h6-8,11-13,19H,4-5,9-10,14H2,1-3H3,(H,25,28)
InChIKeyIGGCANNXNPMEBE-UHFFFAOYSA-N
XLogP4.83
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.93
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[2-[(3-chlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate 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-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46346932
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-chloro-4-methylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92711221
methyl 2-[(1R)-2-[(4-chlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 9166517
methyl 2-[(1S)-2-[(2-bromophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92711235
N-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 5093480
methyl 2-[(1R)-2-[(2,4-dimethylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92711248
methyl 2-[(1R)-2-(3-chlorobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501761
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 2-[2-(2,5-dichlorobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55330260
methyl 2-[[(1S)-6,7-dimethoxy-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92711267

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(3-chlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of methyl 2-[2-[(3-chlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 46346911) is methyl 2-[2-[(3-chlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(3-chlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for methyl 2-[2-[(3-chlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is CCOc1cc2c(cc1OCC)C(CC(=O)OC)N(C(=O)Nc1cccc(Cl)c1)CC2.
What is the InChIKey of methyl 2-[2-[(3-chlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is IGGCANNXNPMEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O5/c1-4-30-20-11-15-9-10-26(23(28)25-17-8-6-7-16(24)12-17)19(14-22(27)29-3)18(15)13-21(20)31-5-2/h6-8,11-13,19H,4-5,9-10,14H2,1-3H3,(H,25,28).
What are the key properties of methyl 2-[2-[(3-chlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
methyl 2-[2-[(3-chlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 446.93 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(3-chlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 46346911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).