2-[(1R)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

C22H25ClN2O6 — CID 92711492

IUPAC2-[(1R)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCOc1ccc(NC(=O)CN2CCc3cc(OC)c(OC)cc3[C@H]2CC(=O)O)cc1Cl
InChIInChI=1S/C22H25ClN2O6/c1-29-18-5-4-14(9-16(18)23)24-21(26)12-25-7-6-13-8-19(30-2)20(31-3)10-15(13)17(25)11-22(27)28/h4-5,8-10,17H,6-7,11-12H2,1-3H3,(H,24,26)(H,27,28)/t17-/m1/s1
InChIKeyXHRXXCUFWYPJIN-QGZVFWFLSA-N
MW448.90 g/mol
LogP3.38
Rot. Bonds8

About 2-[(1R)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

2-[(1R)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 92711492) has the molecular formula C22H25ClN2O6 and a molecular weight of 448.90 g/mol. Its IUPAC name is 2-[(1R)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
PubChem CID92711492
Molecular FormulaC22H25ClN2O6
Molecular Weight448.90 g/mol
Exact Mass448.14
IUPAC Name2-[(1R)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCOc1ccc(NC(=O)CN2CCc3cc(OC)c(OC)cc3[C@H]2CC(=O)O)cc1Cl
InChIInChI=1S/C22H25ClN2O6/c1-29-18-5-4-14(9-16(18)23)24-21(26)12-25-7-6-13-8-19(30-2)20(31-3)10-15(13)17(25)11-22(27)28/h4-5,8-10,17H,6-7,11-12H2,1-3H3,(H,24,26)(H,27,28)/t17-/m1/s1
InChIKeyXHRXXCUFWYPJIN-QGZVFWFLSA-N
XLogP3.38
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dichlorophenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 7680881
2-[(1R)-6,7-dimethoxy-2-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 92711464
methyl 2-[(1S)-6,7-dimethoxy-2-[2-(2-methylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 9250910
2-[(1S)-2-[(2,5-dichlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 92711299
N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 2545808
N-(3-chloro-4-methoxyphenyl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 46615040
methyl 2-[(2R)-1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8561002
ethyl 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46276404
4-[[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-N-methylbenzamide
CID 25485345
2-[2-[(3,5-dimethylphenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46347030
2-[2-[(5-chloro-2-methylphenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46347037
ethyl 2-[(1S)-2-[2-(2-ethylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92706056

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The IUPAC name of 2-[(1R)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 92711492) is 2-[(1R)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The canonical SMILES for 2-[(1R)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is COc1ccc(NC(=O)CN2CCc3cc(OC)c(OC)cc3[C@H]2CC(=O)O)cc1Cl.
What is the InChIKey of 2-[(1R)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The InChIKey is XHRXXCUFWYPJIN-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25ClN2O6/c1-29-18-5-4-14(9-16(18)23)24-21(26)12-25-7-6-13-8-19(30-2)20(31-3)10-15(13)17(25)11-22(27)28/h4-5,8-10,17H,6-7,11-12H2,1-3H3,(H,24,26)(H,27,28)/t17-/m1/s1.
What are the key properties of 2-[(1R)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
2-[(1R)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 448.90 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 92711492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).