3,5-dichloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]benzamide

C20H18Cl2N2O3 — CID 59515889

IUPAC3,5-dichloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]benzamide
SMILESCC(C)(O)Cn1ccc2c(NC(=O)c3cc(Cl)cc(Cl)c3)cccc2c1=O
InChIInChI=1S/C20H18Cl2N2O3/c1-20(2,27)11-24-7-6-15-16(19(24)26)4-3-5-17(15)23-18(25)12-8-13(21)10-14(22)9-12/h3-10,27H,11H2,1-2H3,(H,23,25)
InChIKeyHRELMQOMKXBRAM-UHFFFAOYSA-N
MW405.28 g/mol
LogP4.33
Rot. Bonds4

About 3,5-dichloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]benzamide

3,5-dichloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]benzamide (PubChem CID 59515889) has the molecular formula C20H18Cl2N2O3 and a molecular weight of 405.28 g/mol. Its IUPAC name is 3,5-dichloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]benzamide
PubChem CID59515889
Molecular FormulaC20H18Cl2N2O3
Molecular Weight405.28 g/mol
Exact Mass404.07
IUPAC Name3,5-dichloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]benzamide
SMILESCC(C)(O)Cn1ccc2c(NC(=O)c3cc(Cl)cc(Cl)c3)cccc2c1=O
InChIInChI=1S/C20H18Cl2N2O3/c1-20(2,27)11-24-7-6-15-16(19(24)26)4-3-5-17(15)23-18(25)12-8-13(21)10-14(22)9-12/h3-10,27H,11H2,1-2H3,(H,23,25)
InChIKeyHRELMQOMKXBRAM-UHFFFAOYSA-N
XLogP4.33
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]benzamide?
The IUPAC name of 3,5-dichloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]benzamide (CID 59515889) is 3,5-dichloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]benzamide is CC(C)(O)Cn1ccc2c(NC(=O)c3cc(Cl)cc(Cl)c3)cccc2c1=O.
What is the InChIKey of 3,5-dichloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]benzamide?
The InChIKey is HRELMQOMKXBRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O3/c1-20(2,27)11-24-7-6-15-16(19(24)26)4-3-5-17(15)23-18(25)12-8-13(21)10-14(22)9-12/h3-10,27H,11H2,1-2H3,(H,23,25).
What are the key properties of 3,5-dichloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]benzamide?
3,5-dichloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]benzamide has a molecular weight of 405.28 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]benzamide is sourced from PubChem (CID 59515889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).