4-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]cyclohexane-1,3-dione

C16H16N2O3 — CID 158499444

IUPAC4-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]cyclohexane-1,3-dione
SMILESNCc1ccc2ccn(C3CCC(=O)CC3=O)c(=O)c2c1
InChIInChI=1S/C16H16N2O3/c17-9-10-1-2-11-5-6-18(16(21)13(11)7-10)14-4-3-12(19)8-15(14)20/h1-2,5-7,14H,3-4,8-9,17H2
InChIKeyULIGHUXDQKROOP-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.32
Rot. Bonds2

About 4-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]cyclohexane-1,3-dione

4-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]cyclohexane-1,3-dione (PubChem CID 158499444) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]cyclohexane-1,3-dione
PubChem CID158499444
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name4-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]cyclohexane-1,3-dione
SMILESNCc1ccc2ccn(C3CCC(=O)CC3=O)c(=O)c2c1
InChIInChI=1S/C16H16N2O3/c17-9-10-1-2-11-5-6-18(16(21)13(11)7-10)14-4-3-12(19)8-15(14)20/h1-2,5-7,14H,3-4,8-9,17H2
InChIKeyULIGHUXDQKROOP-UHFFFAOYSA-N
XLogP1.32
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]cyclohexane-1,3-dione?
The IUPAC name of 4-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]cyclohexane-1,3-dione (CID 158499444) is 4-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]cyclohexane-1,3-dione.
What is the SMILES notation for 4-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]cyclohexane-1,3-dione?
The canonical SMILES for 4-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]cyclohexane-1,3-dione is NCc1ccc2ccn(C3CCC(=O)CC3=O)c(=O)c2c1.
What is the InChIKey of 4-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]cyclohexane-1,3-dione?
The InChIKey is ULIGHUXDQKROOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c17-9-10-1-2-11-5-6-18(16(21)13(11)7-10)14-4-3-12(19)8-15(14)20/h1-2,5-7,14H,3-4,8-9,17H2.
What are the key properties of 4-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]cyclohexane-1,3-dione?
4-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]cyclohexane-1,3-dione has a molecular weight of 284.31 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 158499444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).