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

C21H22Cl2N4O4 — CID 11442662

IUPAC4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)NC(CC(N)=O)C(=O)O)c2)C1
InChIInChI=1S/C21H22Cl2N4O4/c1-27-9-15(14-6-12(22)7-17(23)16(14)10-27)11-3-2-4-13(5-11)25-21(31)26-18(20(29)30)8-19(24)28/h2-7,15,18H,8-10H2,1H3,(H2,24,28)(H,29,30)(H2,25,26,31)
InChIKeySYWCLMJGCQJSDH-UHFFFAOYSA-N
MW465.34 g/mol
LogP3.02
Rot. Bonds6

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

4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid (PubChem CID 11442662) has the molecular formula C21H22Cl2N4O4 and a molecular weight of 465.34 g/mol. Its IUPAC name is 4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid
PubChem CID11442662
Molecular FormulaC21H22Cl2N4O4
Molecular Weight465.34 g/mol
Exact Mass464.10
IUPAC Name4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)NC(CC(N)=O)C(=O)O)c2)C1
InChIInChI=1S/C21H22Cl2N4O4/c1-27-9-15(14-6-12(22)7-17(23)16(14)10-27)11-3-2-4-13(5-11)25-21(31)26-18(20(29)30)8-19(24)28/h2-7,15,18H,8-10H2,1H3,(H2,24,28)(H,29,30)(H2,25,26,31)
InChIKeySYWCLMJGCQJSDH-UHFFFAOYSA-N
XLogP3.02
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid
CID 58906503
1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylsulfanylurea
CID 87633613
1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]urea
CID 70906028
1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(dimethylamino)propyl]urea
CID 22386875
methyl 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanoate
CID 91052950
2-[[4-(6,8-dichloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid
CID 135207539
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3-dihydro-1H-imidazole-4-carboxamide
CID 142248514
N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-(2-methoxyethyl)butanediamide
CID 118011687
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-pyrazole-5-carboxamide
CID 68885019
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetaldehyde
CID 158942218
N-[2-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]ethyl]prop-2-enamide
CID 89051674
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetaldehyde
CID 160793181

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid (CID 11442662) is 4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)NC(CC(N)=O)C(=O)O)c2)C1.
What is the InChIKey of 4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid?
The InChIKey is SYWCLMJGCQJSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O4/c1-27-9-15(14-6-12(22)7-17(23)16(14)10-27)11-3-2-4-13(5-11)25-21(31)26-18(20(29)30)8-19(24)28/h2-7,15,18H,8-10H2,1H3,(H2,24,28)(H,29,30)(H2,25,26,31).
What are the key properties of 4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid?
4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid has a molecular weight of 465.34 g/mol, XLogP of 3.02, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 11442662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).