1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one

C16H15N3O2 — CID 157217123

IUPAC1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one
SMILESCOc1cncc(-c2ccc3c(c2)C(CN)=NCC3=O)c1
InChIInChI=1S/C16H15N3O2/c1-21-12-4-11(7-18-8-12)10-2-3-13-14(5-10)15(6-17)19-9-16(13)20/h2-5,7-8H,6,9,17H2,1H3
InChIKeyQMPKSWRUKVHSRK-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.70
Rot. Bonds3

About 1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one

1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one (PubChem CID 157217123) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one.

Molecular Properties

Compound Name1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one
PubChem CID157217123
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one
SMILESCOc1cncc(-c2ccc3c(c2)C(CN)=NCC3=O)c1
InChIInChI=1S/C16H15N3O2/c1-21-12-4-11(7-18-8-12)10-2-3-13-14(5-10)15(6-17)19-9-16(13)20/h2-5,7-8H,6,9,17H2,1H3
InChIKeyQMPKSWRUKVHSRK-UHFFFAOYSA-N
XLogP1.70
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one?
The IUPAC name of 1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one (CID 157217123) is 1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one.
What is the SMILES notation for 1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one?
The canonical SMILES for 1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one is COc1cncc(-c2ccc3c(c2)C(CN)=NCC3=O)c1.
What is the InChIKey of 1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one?
The InChIKey is QMPKSWRUKVHSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-21-12-4-11(7-18-8-12)10-2-3-13-14(5-10)15(6-17)19-9-16(13)20/h2-5,7-8H,6,9,17H2,1H3.
What are the key properties of 1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one?
1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one has a molecular weight of 281.31 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one is sourced from PubChem (CID 157217123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).