(2S)-2-[[3-(6,8-dichloro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)benzoyl]amino]-3-hydroxypropanoic acid

C20H18Cl2N2O5 — CID 142677647

IUPAC(2S)-2-[[3-(6,8-dichloro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)benzoyl]amino]-3-hydroxypropanoic acid
SMILESCN1CC(c2cccc(C(=O)N[C@@H](CO)C(=O)O)c2)c2cc(Cl)cc(Cl)c2C1=O
InChIInChI=1S/C20H18Cl2N2O5/c1-24-8-14(13-6-12(21)7-15(22)17(13)19(24)27)10-3-2-4-11(5-10)18(26)23-16(9-25)20(28)29/h2-7,14,16,25H,8-9H2,1H3,(H,23,26)(H,28,29)/t14?,16-/m0/s1
InChIKeyFRZMMXLGNAOQKK-WMCAAGNKSA-N
MW437.28 g/mol
LogP2.39
Rot. Bonds5

About (2S)-2-[[3-(6,8-dichloro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)benzoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[3-(6,8-dichloro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)benzoyl]amino]-3-hydroxypropanoic acid (PubChem CID 142677647) has the molecular formula C20H18Cl2N2O5 and a molecular weight of 437.28 g/mol. Its IUPAC name is (2S)-2-[[3-(6,8-dichloro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)benzoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(6,8-dichloro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)benzoyl]amino]-3-hydroxypropanoic acid
PubChem CID142677647
Molecular FormulaC20H18Cl2N2O5
Molecular Weight437.28 g/mol
Exact Mass436.06
IUPAC Name(2S)-2-[[3-(6,8-dichloro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)benzoyl]amino]-3-hydroxypropanoic acid
SMILESCN1CC(c2cccc(C(=O)N[C@@H](CO)C(=O)O)c2)c2cc(Cl)cc(Cl)c2C1=O
InChIInChI=1S/C20H18Cl2N2O5/c1-24-8-14(13-6-12(21)7-15(22)17(13)19(24)27)10-3-2-4-11(5-10)18(26)23-16(9-25)20(28)29/h2-7,14,16,25H,8-9H2,1H3,(H,23,26)(H,28,29)/t14?,16-/m0/s1
InChIKeyFRZMMXLGNAOQKK-WMCAAGNKSA-N
XLogP2.39
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.28
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[3-(6,8-dichloro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)benzoyl]amino]-3-hydroxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(6,8-dichloro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)benzoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[3-(6,8-dichloro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)benzoyl]amino]-3-hydroxypropanoic acid (CID 142677647) is (2S)-2-[[3-(6,8-dichloro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)benzoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[3-(6,8-dichloro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)benzoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[3-(6,8-dichloro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)benzoyl]amino]-3-hydroxypropanoic acid is CN1CC(c2cccc(C(=O)N[C@@H](CO)C(=O)O)c2)c2cc(Cl)cc(Cl)c2C1=O.
What is the InChIKey of (2S)-2-[[3-(6,8-dichloro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)benzoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is FRZMMXLGNAOQKK-WMCAAGNKSA-N. The full InChI is InChI=1S/C20H18Cl2N2O5/c1-24-8-14(13-6-12(21)7-15(22)17(13)19(24)27)10-3-2-4-11(5-10)18(26)23-16(9-25)20(28)29/h2-7,14,16,25H,8-9H2,1H3,(H,23,26)(H,28,29)/t14?,16-/m0/s1.
What are the key properties of (2S)-2-[[3-(6,8-dichloro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)benzoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[3-(6,8-dichloro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)benzoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 437.28 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(6,8-dichloro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)benzoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 142677647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).