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

C20H20Cl2N2O5 — CID 92711299

IUPAC2-[(1S)-2-[(2,5-dichlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCOc1cc2c(cc1OC)[C@H](CC(=O)O)N(C(=O)Nc1cc(Cl)ccc1Cl)CC2
InChIInChI=1S/C20H20Cl2N2O5/c1-28-17-7-11-5-6-24(16(10-19(25)26)13(11)9-18(17)29-2)20(27)23-15-8-12(21)3-4-14(15)22/h3-4,7-9,16H,5-6,10H2,1-2H3,(H,23,27)(H,25,26)/t16-/m0/s1
InChIKeyNJOMZHYLUUQDRL-INIZCTEOSA-N
MW439.30 g/mol
LogP4.62
Rot. Bonds5

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

2-[(1S)-2-[(2,5-dichlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 92711299) has the molecular formula C20H20Cl2N2O5 and a molecular weight of 439.30 g/mol. Its IUPAC name is 2-[(1S)-2-[(2,5-dichlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-2-[(2,5-dichlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
PubChem CID92711299
Molecular FormulaC20H20Cl2N2O5
Molecular Weight439.30 g/mol
Exact Mass438.07
IUPAC Name2-[(1S)-2-[(2,5-dichlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCOc1cc2c(cc1OC)[C@H](CC(=O)O)N(C(=O)Nc1cc(Cl)ccc1Cl)CC2
InChIInChI=1S/C20H20Cl2N2O5/c1-28-17-7-11-5-6-24(16(10-19(25)26)13(11)9-18(17)29-2)20(27)23-15-8-12(21)3-4-14(15)22/h3-4,7-9,16H,5-6,10H2,1-2H3,(H,23,27)(H,25,26)/t16-/m0/s1
InChIKeyNJOMZHYLUUQDRL-INIZCTEOSA-N
XLogP4.62
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(5-chloro-2-methylphenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46347037
2-[2-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46347001
methyl 2-[2-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46346932
N-(2,4-dichlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3772024
2-[2-[(3,5-dimethylphenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46347030
methyl 2-[2-(2,5-dichlorobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55330260
methyl 2-[(1R)-2-[(4-chlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 9166517
N-(2-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 20787846
(1R)-N-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 26791551
2-[(1S)-2-(5-chlorofuran-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 125145726
N-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 5093480
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 2-[(1S)-2-[(2,5-dichlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-2-[(2,5-dichlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 92711299) is 2-[(1S)-2-[(2,5-dichlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-2-[(2,5-dichlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-2-[(2,5-dichlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is COc1cc2c(cc1OC)[C@H](CC(=O)O)N(C(=O)Nc1cc(Cl)ccc1Cl)CC2.
What is the InChIKey of 2-[(1S)-2-[(2,5-dichlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The InChIKey is NJOMZHYLUUQDRL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20Cl2N2O5/c1-28-17-7-11-5-6-24(16(10-19(25)26)13(11)9-18(17)29-2)20(27)23-15-8-12(21)3-4-14(15)22/h3-4,7-9,16H,5-6,10H2,1-2H3,(H,23,27)(H,25,26)/t16-/m0/s1.
What are the key properties of 2-[(1S)-2-[(2,5-dichlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
2-[(1S)-2-[(2,5-dichlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 439.30 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-[(2,5-dichlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 92711299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).