6-(4-aminocyclohexyl)oxy-7-butyl-2H-isoquinolin-1-one

C19H26N2O2 — CID 58468153

IUPAC6-(4-aminocyclohexyl)oxy-7-butyl-2H-isoquinolin-1-one
SMILESCCCCc1cc2c(=O)[nH]ccc2cc1OC1CCC(N)CC1
InChIInChI=1S/C19H26N2O2/c1-2-3-4-14-11-17-13(9-10-21-19(17)22)12-18(14)23-16-7-5-15(20)6-8-16/h9-12,15-16H,2-8,20H2,1H3,(H,21,22)
InChIKeyDDDQAQYXUHFTLT-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.52
Rot. Bonds5

About 6-(4-aminocyclohexyl)oxy-7-butyl-2H-isoquinolin-1-one

6-(4-aminocyclohexyl)oxy-7-butyl-2H-isoquinolin-1-one (PubChem CID 58468153) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 6-(4-aminocyclohexyl)oxy-7-butyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-(4-aminocyclohexyl)oxy-7-butyl-2H-isoquinolin-1-one
PubChem CID58468153
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name6-(4-aminocyclohexyl)oxy-7-butyl-2H-isoquinolin-1-one
SMILESCCCCc1cc2c(=O)[nH]ccc2cc1OC1CCC(N)CC1
InChIInChI=1S/C19H26N2O2/c1-2-3-4-14-11-17-13(9-10-21-19(17)22)12-18(14)23-16-7-5-15(20)6-8-16/h9-12,15-16H,2-8,20H2,1H3,(H,21,22)
InChIKeyDDDQAQYXUHFTLT-UHFFFAOYSA-N
XLogP3.52
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-aminocyclohexyl)oxy-7-butyl-2H-isoquinolin-1-one?
The IUPAC name of 6-(4-aminocyclohexyl)oxy-7-butyl-2H-isoquinolin-1-one (CID 58468153) is 6-(4-aminocyclohexyl)oxy-7-butyl-2H-isoquinolin-1-one.
What is the SMILES notation for 6-(4-aminocyclohexyl)oxy-7-butyl-2H-isoquinolin-1-one?
The canonical SMILES for 6-(4-aminocyclohexyl)oxy-7-butyl-2H-isoquinolin-1-one is CCCCc1cc2c(=O)[nH]ccc2cc1OC1CCC(N)CC1.
What is the InChIKey of 6-(4-aminocyclohexyl)oxy-7-butyl-2H-isoquinolin-1-one?
The InChIKey is DDDQAQYXUHFTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-2-3-4-14-11-17-13(9-10-21-19(17)22)12-18(14)23-16-7-5-15(20)6-8-16/h9-12,15-16H,2-8,20H2,1H3,(H,21,22).
What are the key properties of 6-(4-aminocyclohexyl)oxy-7-butyl-2H-isoquinolin-1-one?
6-(4-aminocyclohexyl)oxy-7-butyl-2H-isoquinolin-1-one has a molecular weight of 314.43 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminocyclohexyl)oxy-7-butyl-2H-isoquinolin-1-one is sourced from PubChem (CID 58468153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).