3-[2-[2,6-dichloro-4-(2-methoxyethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-methylpropanoic acid

C23H25Cl2NO5 — CID 170016333

IUPAC3-[2-[2,6-dichloro-4-(2-methoxyethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-methylpropanoic acid
SMILESCOCCOc1cc(Cl)c(C(=O)N2CCc3c(CC(C)C(=O)O)cccc3C2)c(Cl)c1
InChIInChI=1S/C23H25Cl2NO5/c1-14(23(28)29)10-15-4-3-5-16-13-26(7-6-18(15)16)22(27)21-19(24)11-17(12-20(21)25)31-9-8-30-2/h3-5,11-12,14H,6-10,13H2,1-2H3,(H,28,29)
InChIKeyTYSLRIJZJDHASR-UHFFFAOYSA-N
MW466.36 g/mol
LogP4.48
Rot. Bonds8

About 3-[2-[2,6-dichloro-4-(2-methoxyethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-methylpropanoic acid

3-[2-[2,6-dichloro-4-(2-methoxyethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-methylpropanoic acid (PubChem CID 170016333) has the molecular formula C23H25Cl2NO5 and a molecular weight of 466.36 g/mol. Its IUPAC name is 3-[2-[2,6-dichloro-4-(2-methoxyethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-[2,6-dichloro-4-(2-methoxyethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-methylpropanoic acid
PubChem CID170016333
Molecular FormulaC23H25Cl2NO5
Molecular Weight466.36 g/mol
Exact Mass465.11
IUPAC Name3-[2-[2,6-dichloro-4-(2-methoxyethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-methylpropanoic acid
SMILESCOCCOc1cc(Cl)c(C(=O)N2CCc3c(CC(C)C(=O)O)cccc3C2)c(Cl)c1
InChIInChI=1S/C23H25Cl2NO5/c1-14(23(28)29)10-15-4-3-5-16-13-26(7-6-18(15)16)22(27)21-19(24)11-17(12-20(21)25)31-9-8-30-2/h3-5,11-12,14H,6-10,13H2,1-2H3,(H,28,29)
InChIKeyTYSLRIJZJDHASR-UHFFFAOYSA-N
XLogP4.48
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-propan-2-ylphenyl)propanoic acid
CID 11964724
3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid
CID 122065637
3-[2-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid
CID 70650724
2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxypropan-1-one;hydrochloride
CID 120988244
2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557211
3-(3-chloro-2-methoxyphenyl)-2-methylpropanoic acid
CID 82618683
3-(1-benzyl-2,3-dihydroindol-7-yl)-2-methylpropanoic acid
CID 115107241
2-[2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid
CID 68878772
(2-chloro-4,6-dihydroperoxyphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone
CID 172614136
2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113426560
3-[1-(cyclopropylmethyl)-2,3-dihydroindol-7-yl]-2-methylpropanoic acid
CID 115105719
4-amino-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 120562485

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,6-dichloro-4-(2-methoxyethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[2-[2,6-dichloro-4-(2-methoxyethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-methylpropanoic acid (CID 170016333) is 3-[2-[2,6-dichloro-4-(2-methoxyethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-[2,6-dichloro-4-(2-methoxyethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-[2,6-dichloro-4-(2-methoxyethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-methylpropanoic acid is COCCOc1cc(Cl)c(C(=O)N2CCc3c(CC(C)C(=O)O)cccc3C2)c(Cl)c1.
What is the InChIKey of 3-[2-[2,6-dichloro-4-(2-methoxyethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-methylpropanoic acid?
The InChIKey is TYSLRIJZJDHASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2NO5/c1-14(23(28)29)10-15-4-3-5-16-13-26(7-6-18(15)16)22(27)21-19(24)11-17(12-20(21)25)31-9-8-30-2/h3-5,11-12,14H,6-10,13H2,1-2H3,(H,28,29).
What are the key properties of 3-[2-[2,6-dichloro-4-(2-methoxyethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-methylpropanoic acid?
3-[2-[2,6-dichloro-4-(2-methoxyethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-methylpropanoic acid has a molecular weight of 466.36 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,6-dichloro-4-(2-methoxyethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 170016333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).