7-chloro-6-[4-[(1-methylpyrazol-3-yl)methylamino]cyclohexyl]oxy-2H-isoquinolin-1-one

C20H23ClN4O2 — CID 58468138

IUPAC7-chloro-6-[4-[(1-methylpyrazol-3-yl)methylamino]cyclohexyl]oxy-2H-isoquinolin-1-one
SMILESCn1ccc(CNC2CCC(Oc3cc4cc[nH]c(=O)c4cc3Cl)CC2)n1
InChIInChI=1S/C20H23ClN4O2/c1-25-9-7-15(24-25)12-23-14-2-4-16(5-3-14)27-19-10-13-6-8-22-20(26)17(13)11-18(19)21/h6-11,14,16,23H,2-5,12H2,1H3,(H,22,26)
InChIKeyNEAWYELWJKTHPD-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.39
Rot. Bonds5

About 7-chloro-6-[4-[(1-methylpyrazol-3-yl)methylamino]cyclohexyl]oxy-2H-isoquinolin-1-one

7-chloro-6-[4-[(1-methylpyrazol-3-yl)methylamino]cyclohexyl]oxy-2H-isoquinolin-1-one (PubChem CID 58468138) has the molecular formula C20H23ClN4O2 and a molecular weight of 386.88 g/mol. Its IUPAC name is 7-chloro-6-[4-[(1-methylpyrazol-3-yl)methylamino]cyclohexyl]oxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-chloro-6-[4-[(1-methylpyrazol-3-yl)methylamino]cyclohexyl]oxy-2H-isoquinolin-1-one
PubChem CID58468138
Molecular FormulaC20H23ClN4O2
Molecular Weight386.88 g/mol
Exact Mass386.15
IUPAC Name7-chloro-6-[4-[(1-methylpyrazol-3-yl)methylamino]cyclohexyl]oxy-2H-isoquinolin-1-one
SMILESCn1ccc(CNC2CCC(Oc3cc4cc[nH]c(=O)c4cc3Cl)CC2)n1
InChIInChI=1S/C20H23ClN4O2/c1-25-9-7-15(24-25)12-23-14-2-4-16(5-3-14)27-19-10-13-6-8-22-20(26)17(13)11-18(19)21/h6-11,14,16,23H,2-5,12H2,1H3,(H,22,26)
InChIKeyNEAWYELWJKTHPD-UHFFFAOYSA-N
XLogP3.39
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[4-[(1-methylpyrazol-3-yl)methylamino]cyclohexyl]oxy-2H-isoquinolin-1-one?
The IUPAC name of 7-chloro-6-[4-[(1-methylpyrazol-3-yl)methylamino]cyclohexyl]oxy-2H-isoquinolin-1-one (CID 58468138) is 7-chloro-6-[4-[(1-methylpyrazol-3-yl)methylamino]cyclohexyl]oxy-2H-isoquinolin-1-one.
What is the SMILES notation for 7-chloro-6-[4-[(1-methylpyrazol-3-yl)methylamino]cyclohexyl]oxy-2H-isoquinolin-1-one?
The canonical SMILES for 7-chloro-6-[4-[(1-methylpyrazol-3-yl)methylamino]cyclohexyl]oxy-2H-isoquinolin-1-one is Cn1ccc(CNC2CCC(Oc3cc4cc[nH]c(=O)c4cc3Cl)CC2)n1.
What is the InChIKey of 7-chloro-6-[4-[(1-methylpyrazol-3-yl)methylamino]cyclohexyl]oxy-2H-isoquinolin-1-one?
The InChIKey is NEAWYELWJKTHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2/c1-25-9-7-15(24-25)12-23-14-2-4-16(5-3-14)27-19-10-13-6-8-22-20(26)17(13)11-18(19)21/h6-11,14,16,23H,2-5,12H2,1H3,(H,22,26).
What are the key properties of 7-chloro-6-[4-[(1-methylpyrazol-3-yl)methylamino]cyclohexyl]oxy-2H-isoquinolin-1-one?
7-chloro-6-[4-[(1-methylpyrazol-3-yl)methylamino]cyclohexyl]oxy-2H-isoquinolin-1-one has a molecular weight of 386.88 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-[4-[(1-methylpyrazol-3-yl)methylamino]cyclohexyl]oxy-2H-isoquinolin-1-one is sourced from PubChem (CID 58468138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).