2-[2-[(5-chloro-2-methylphenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

C21H23ClN2O5 — CID 46347037

IUPAC2-[2-[(5-chloro-2-methylphenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCOc1cc2c(cc1OC)C(CC(=O)O)N(C(=O)Nc1cc(Cl)ccc1C)CC2
InChIInChI=1S/C21H23ClN2O5/c1-12-4-5-14(22)9-16(12)23-21(27)24-7-6-13-8-18(28-2)19(29-3)10-15(13)17(24)11-20(25)26/h4-5,8-10,17H,6-7,11H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyCVAMJDMJNHWPRU-UHFFFAOYSA-N
MW418.88 g/mol
LogP4.27
Rot. Bonds5

About 2-[2-[(5-chloro-2-methylphenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

2-[2-[(5-chloro-2-methylphenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 46347037) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is 2-[2-[(5-chloro-2-methylphenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-chloro-2-methylphenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
PubChem CID46347037
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC Name2-[2-[(5-chloro-2-methylphenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCOc1cc2c(cc1OC)C(CC(=O)O)N(C(=O)Nc1cc(Cl)ccc1C)CC2
InChIInChI=1S/C21H23ClN2O5/c1-12-4-5-14(22)9-16(12)23-21(27)24-7-6-13-8-18(28-2)19(29-3)10-15(13)17(24)11-20(25)26/h4-5,8-10,17H,6-7,11H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyCVAMJDMJNHWPRU-UHFFFAOYSA-N
XLogP4.27
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[(5-chloro-2-methylphenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid with MolForge

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Related Compounds

2-[(1S)-2-[(2,5-dichlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 92711299
2-[2-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46347001
2-[2-[(3,5-dimethylphenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46347030
methyl 2-[(1R)-2-[(4-chlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 9166517
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-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46346932
methyl 2-[2-(2,5-dichlorobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55330260
2-[(1S)-6,7-dimethoxy-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 125145692
2-[(1S)-2-(5-chlorofuran-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 125145726
2-[(1S)-6,7-diethoxy-2-[(3-fluoro-4-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 92687603
(1R)-N-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 26791551
2-[(1R)-6,7-dimethoxy-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 125145490

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-chloro-2-methylphenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The IUPAC name of 2-[2-[(5-chloro-2-methylphenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 46347037) is 2-[2-[(5-chloro-2-methylphenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(5-chloro-2-methylphenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(5-chloro-2-methylphenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is COc1cc2c(cc1OC)C(CC(=O)O)N(C(=O)Nc1cc(Cl)ccc1C)CC2.
What is the InChIKey of 2-[2-[(5-chloro-2-methylphenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The InChIKey is CVAMJDMJNHWPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O5/c1-12-4-5-14(22)9-16(12)23-21(27)24-7-6-13-8-18(28-2)19(29-3)10-15(13)17(24)11-20(25)26/h4-5,8-10,17H,6-7,11H2,1-3H3,(H,23,27)(H,25,26).
What are the key properties of 2-[2-[(5-chloro-2-methylphenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
2-[2-[(5-chloro-2-methylphenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 418.88 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-chloro-2-methylphenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 46347037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).