6-(3-amino-4-cyclohexylcyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one

C21H27ClN2O2 — CID 68630944

IUPAC6-(3-amino-4-cyclohexylcyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one
SMILESNC1CC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CCC1C1CCCCC1
InChIInChI=1S/C21H27ClN2O2/c22-18-12-17-14(8-9-24-21(17)25)10-20(18)26-15-6-7-16(19(23)11-15)13-4-2-1-3-5-13/h8-10,12-13,15-16,19H,1-7,11,23H2,(H,24,25)
InChIKeyWIKVGEHXUBZFOO-UHFFFAOYSA-N
MW374.91 g/mol
LogP4.64
Rot. Bonds3

About 6-(3-amino-4-cyclohexylcyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one

6-(3-amino-4-cyclohexylcyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one (PubChem CID 68630944) has the molecular formula C21H27ClN2O2 and a molecular weight of 374.91 g/mol. Its IUPAC name is 6-(3-amino-4-cyclohexylcyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-(3-amino-4-cyclohexylcyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one
PubChem CID68630944
Molecular FormulaC21H27ClN2O2
Molecular Weight374.91 g/mol
Exact Mass374.18
IUPAC Name6-(3-amino-4-cyclohexylcyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one
SMILESNC1CC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CCC1C1CCCCC1
InChIInChI=1S/C21H27ClN2O2/c22-18-12-17-14(8-9-24-21(17)25)10-20(18)26-15-6-7-16(19(23)11-15)13-4-2-1-3-5-13/h8-10,12-13,15-16,19H,1-7,11,23H2,(H,24,25)
InChIKeyWIKVGEHXUBZFOO-UHFFFAOYSA-N
XLogP4.64
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.91
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-(3-amino-4-cyclohexylcyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one with MolForge

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Related Compounds

7-chloro-6-[4-(dicyclopropylamino)cyclohexyl]oxy-2H-isoquinolin-1-one
CID 58468127
6-(4-aminocyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one;fluorobenzene
CID 143705642
6-[4-[amino(cyclopropyl)methyl]-4-methylcyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 44598996
6-[4-[(S)-amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 44552965
4-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)oxy]-1-phenylcyclohexane-1-carboxamide
CID 68548680
6-[4-(1-aminopropyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;anisole
CID 143916927
7-chloro-6-[4-cyclopropyl-4-(2-methylpropyl)cyclohexyl]oxy-2H-isoquinolin-1-one
CID 160536289
7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one
CID 24999315
6-(4-aminocyclohexyl)oxy-7-butyl-2H-isoquinolin-1-one
CID 58468153
6-[4-(2-aminopropyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 58380989
7-chloro-6-[4-methyl-4-[1-(2-methylpropylamino)propyl]cyclohexyl]oxy-2H-isoquinolin-1-one
CID 163459251
6-[[(1R,5R)-6-amino-2-bicyclo[3.3.1]nonanyl]oxy]-7-methyl-2H-isoquinolin-1-one
CID 59226052

Frequently Asked Questions

What is the IUPAC name of 6-(3-amino-4-cyclohexylcyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one?
The IUPAC name of 6-(3-amino-4-cyclohexylcyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one (CID 68630944) is 6-(3-amino-4-cyclohexylcyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-(3-amino-4-cyclohexylcyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one?
The canonical SMILES for 6-(3-amino-4-cyclohexylcyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one is NC1CC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CCC1C1CCCCC1.
What is the InChIKey of 6-(3-amino-4-cyclohexylcyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one?
The InChIKey is WIKVGEHXUBZFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O2/c22-18-12-17-14(8-9-24-21(17)25)10-20(18)26-15-6-7-16(19(23)11-15)13-4-2-1-3-5-13/h8-10,12-13,15-16,19H,1-7,11,23H2,(H,24,25).
What are the key properties of 6-(3-amino-4-cyclohexylcyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one?
6-(3-amino-4-cyclohexylcyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one has a molecular weight of 374.91 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-amino-4-cyclohexylcyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one is sourced from PubChem (CID 68630944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).