6-[4-(1-aminopropyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;anisole

C25H31ClN2O3 — CID 143916927

IUPAC6-[4-(1-aminopropyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;anisole
SMILESCCC(N)C1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.COc1ccccc1
InChIInChI=1S/C18H23ClN2O2.C7H8O/c1-2-16(20)11-3-5-13(6-4-11)23-17-9-12-7-8-21-18(22)14(12)10-15(17)19;1-8-7-5-3-2-4-6-7/h7-11,13,16H,2-6,20H2,1H3,(H,21,22);2-6H,1H3
InChIKeyINPUZIIAFPQURI-UHFFFAOYSA-N
MW442.99 g/mol
LogP5.55
Rot. Bonds5

About 6-[4-(1-aminopropyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;anisole

6-[4-(1-aminopropyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;anisole (PubChem CID 143916927) has the molecular formula C25H31ClN2O3 and a molecular weight of 442.99 g/mol. Its IUPAC name is 6-[4-(1-aminopropyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;anisole.

Molecular Properties

Compound Name6-[4-(1-aminopropyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;anisole
PubChem CID143916927
Molecular FormulaC25H31ClN2O3
Molecular Weight442.99 g/mol
Exact Mass442.20
IUPAC Name6-[4-(1-aminopropyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;anisole
SMILESCCC(N)C1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.COc1ccccc1
InChIInChI=1S/C18H23ClN2O2.C7H8O/c1-2-16(20)11-3-5-13(6-4-11)23-17-9-12-7-8-21-18(22)14(12)10-15(17)19;1-8-7-5-3-2-4-6-7/h7-11,13,16H,2-6,20H2,1H3,(H,21,22);2-6H,1H3
InChIKeyINPUZIIAFPQURI-UHFFFAOYSA-N
XLogP5.55
TPSA77.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.99
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-aminopropyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;anisole?
The IUPAC name of 6-[4-(1-aminopropyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;anisole (CID 143916927) is 6-[4-(1-aminopropyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;anisole.
What is the SMILES notation for 6-[4-(1-aminopropyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;anisole?
The canonical SMILES for 6-[4-(1-aminopropyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;anisole is CCC(N)C1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.COc1ccccc1.
What is the InChIKey of 6-[4-(1-aminopropyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;anisole?
The InChIKey is INPUZIIAFPQURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O2.C7H8O/c1-2-16(20)11-3-5-13(6-4-11)23-17-9-12-7-8-21-18(22)14(12)10-15(17)19;1-8-7-5-3-2-4-6-7/h7-11,13,16H,2-6,20H2,1H3,(H,21,22);2-6H,1H3.
What are the key properties of 6-[4-(1-aminopropyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;anisole?
6-[4-(1-aminopropyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;anisole has a molecular weight of 442.99 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-aminopropyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;anisole is sourced from PubChem (CID 143916927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).