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

C24H29ClN2O5 — CID 92711221

IUPACmethyl 2-[(1S)-2-[(2-chloro-4-methylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCCOc1cc2c(cc1OCC)[C@H](CC(=O)OC)N(C(=O)Nc1ccc(C)cc1Cl)CC2
InChIInChI=1S/C24H29ClN2O5/c1-5-31-21-12-16-9-10-27(24(29)26-19-8-7-15(3)11-18(19)25)20(14-23(28)30-4)17(16)13-22(21)32-6-2/h7-8,11-13,20H,5-6,9-10,14H2,1-4H3,(H,26,29)/t20-/m0/s1
InChIKeyKDRWIBJNDNSVAT-FQEVSTJZSA-N
MW460.96 g/mol
LogP5.14
Rot. Bonds7

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

methyl 2-[(1S)-2-[(2-chloro-4-methylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 92711221) has the molecular formula C24H29ClN2O5 and a molecular weight of 460.96 g/mol. Its IUPAC name is methyl 2-[(1S)-2-[(2-chloro-4-methylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S)-2-[(2-chloro-4-methylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID92711221
Molecular FormulaC24H29ClN2O5
Molecular Weight460.96 g/mol
Exact Mass460.18
IUPAC Namemethyl 2-[(1S)-2-[(2-chloro-4-methylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCCOc1cc2c(cc1OCC)[C@H](CC(=O)OC)N(C(=O)Nc1ccc(C)cc1Cl)CC2
InChIInChI=1S/C24H29ClN2O5/c1-5-31-21-12-16-9-10-27(24(29)26-19-8-7-15(3)11-18(19)25)20(14-23(28)30-4)17(16)13-22(21)32-6-2/h7-8,11-13,20H,5-6,9-10,14H2,1-4H3,(H,26,29)/t20-/m0/s1
InChIKeyKDRWIBJNDNSVAT-FQEVSTJZSA-N
XLogP5.14
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.96
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 2-[(1R)-2-[(2,4-dimethylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92711248
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-bromophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92711235
methyl 2-[2-[(3-chlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46346911
2-[2-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46347001
methyl 2-[(1R)-2-[(4-chlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 9166517
methyl 2-[[(1S)-6,7-dimethoxy-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92711267
N-(2,4-dichlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3772024
methyl 2-[2-(2,5-dichlorobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55330260
methyl 3-[[(1S)-6,7-dimethoxy-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]thiophene-2-carboxylate
CID 92725684
N-(2-chloro-4-methylphenyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8992890

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-2-[(2-chloro-4-methylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of methyl 2-[(1S)-2-[(2-chloro-4-methylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 92711221) is methyl 2-[(1S)-2-[(2-chloro-4-methylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S)-2-[(2-chloro-4-methylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S)-2-[(2-chloro-4-methylphenyl)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)cc1Cl)CC2.
What is the InChIKey of methyl 2-[(1S)-2-[(2-chloro-4-methylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is KDRWIBJNDNSVAT-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29ClN2O5/c1-5-31-21-12-16-9-10-27(24(29)26-19-8-7-15(3)11-18(19)25)20(14-23(28)30-4)17(16)13-22(21)32-6-2/h7-8,11-13,20H,5-6,9-10,14H2,1-4H3,(H,26,29)/t20-/m0/s1.
What are the key properties of methyl 2-[(1S)-2-[(2-chloro-4-methylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
methyl 2-[(1S)-2-[(2-chloro-4-methylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 460.96 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-2-[(2-chloro-4-methylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 92711221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).