2-[[4-(6,8-dichloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid

C21H21Cl2N3O7S — CID 135207539

IUPAC2-[[4-(6,8-dichloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid
SMILESCS(=O)(=O)N1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NC(=O)NC(CC(=O)O)C(=O)O)cc2)C1
InChIInChI=1S/C21H21Cl2N3O7S/c1-34(32,33)26-9-15(14-6-12(22)7-17(23)16(14)10-26)11-2-4-13(5-3-11)24-21(31)25-18(20(29)30)8-19(27)28/h2-7,15,18H,8-10H2,1H3,(H,27,28)(H,29,30)(H2,24,25,31)
InChIKeyYUVPMYFRGGGHJR-UHFFFAOYSA-N
MW530.39 g/mol
LogP2.95
Rot. Bonds7

About 2-[[4-(6,8-dichloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid

2-[[4-(6,8-dichloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid (PubChem CID 135207539) has the molecular formula C21H21Cl2N3O7S and a molecular weight of 530.39 g/mol. Its IUPAC name is 2-[[4-(6,8-dichloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid.

Molecular Properties

Compound Name2-[[4-(6,8-dichloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid
PubChem CID135207539
Molecular FormulaC21H21Cl2N3O7S
Molecular Weight530.39 g/mol
Exact Mass529.05
IUPAC Name2-[[4-(6,8-dichloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid
SMILESCS(=O)(=O)N1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NC(=O)NC(CC(=O)O)C(=O)O)cc2)C1
InChIInChI=1S/C21H21Cl2N3O7S/c1-34(32,33)26-9-15(14-6-12(22)7-17(23)16(14)10-26)11-2-4-13(5-3-11)24-21(31)25-18(20(29)30)8-19(27)28/h2-7,15,18H,8-10H2,1H3,(H,27,28)(H,29,30)(H2,24,25,31)
InChIKeyYUVPMYFRGGGHJR-UHFFFAOYSA-N
XLogP2.95
TPSA153.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.39
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(6,8-dichloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid with MolForge

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Related Compounds

(2S)-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid
CID 67458852
(2S)-2-(3-(4-(6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenyl)ureido)succinic acid
CID 67457709
(2S)-2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]pentanedioic acid
CID 67458827
(2S)-2-(3-(3-(6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenyl)ureido)pentanedioic acid
CID 67464724
(2S)-dimethyl 2-(3-(4-(6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenyl)ureido)succinate
CID 46843171
3-(3-(4-(6,8-Dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenyl)ureido)propanoic acid
CID 46843242
2-[[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetic acid
CID 58906485
2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetic acid
CID 58906489
(2S)-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-3-hydroxypropanoic acid
CID 58906490
2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetic acid
CID 58906498
(2S)-4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid
CID 58906503
2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanoic acid;hydrochloride
CID 66865307

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6,8-dichloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid?
The IUPAC name of 2-[[4-(6,8-dichloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid (CID 135207539) is 2-[[4-(6,8-dichloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid.
What is the SMILES notation for 2-[[4-(6,8-dichloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid?
The canonical SMILES for 2-[[4-(6,8-dichloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid is CS(=O)(=O)N1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NC(=O)NC(CC(=O)O)C(=O)O)cc2)C1.
What is the InChIKey of 2-[[4-(6,8-dichloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid?
The InChIKey is YUVPMYFRGGGHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O7S/c1-34(32,33)26-9-15(14-6-12(22)7-17(23)16(14)10-26)11-2-4-13(5-3-11)24-21(31)25-18(20(29)30)8-19(27)28/h2-7,15,18H,8-10H2,1H3,(H,27,28)(H,29,30)(H2,24,25,31).
What are the key properties of 2-[[4-(6,8-dichloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid?
2-[[4-(6,8-dichloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid has a molecular weight of 530.39 g/mol, XLogP of 2.95, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6,8-dichloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid is sourced from PubChem (CID 135207539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).