1-(aminomethyl)-7-(5-ethyl-7H-cyclopenta[b]pyridin-3-yl)-3H-isoquinolin-4-one

C20H19N3O — CID 158185494

IUPAC1-(aminomethyl)-7-(5-ethyl-7H-cyclopenta[b]pyridin-3-yl)-3H-isoquinolin-4-one
SMILESCCC1=CCc2ncc(-c3ccc4c(c3)C(CN)=NCC4=O)cc21
InChIInChI=1S/C20H19N3O/c1-2-12-4-6-18-16(12)8-14(10-22-18)13-3-5-15-17(7-13)19(9-21)23-11-20(15)24/h3-5,7-8,10H,2,6,9,11,21H2,1H3
InChIKeyZLFJZCGNMZPKGS-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.04
Rot. Bonds3

About 1-(aminomethyl)-7-(5-ethyl-7H-cyclopenta[b]pyridin-3-yl)-3H-isoquinolin-4-one

1-(aminomethyl)-7-(5-ethyl-7H-cyclopenta[b]pyridin-3-yl)-3H-isoquinolin-4-one (PubChem CID 158185494) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-(aminomethyl)-7-(5-ethyl-7H-cyclopenta[b]pyridin-3-yl)-3H-isoquinolin-4-one.

Molecular Properties

Compound Name1-(aminomethyl)-7-(5-ethyl-7H-cyclopenta[b]pyridin-3-yl)-3H-isoquinolin-4-one
PubChem CID158185494
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name1-(aminomethyl)-7-(5-ethyl-7H-cyclopenta[b]pyridin-3-yl)-3H-isoquinolin-4-one
SMILESCCC1=CCc2ncc(-c3ccc4c(c3)C(CN)=NCC4=O)cc21
InChIInChI=1S/C20H19N3O/c1-2-12-4-6-18-16(12)8-14(10-22-18)13-3-5-15-17(7-13)19(9-21)23-11-20(15)24/h3-5,7-8,10H,2,6,9,11,21H2,1H3
InChIKeyZLFJZCGNMZPKGS-UHFFFAOYSA-N
XLogP3.04
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-7-(5-ethyl-7H-cyclopenta[b]pyridin-3-yl)-3H-isoquinolin-4-one?
The IUPAC name of 1-(aminomethyl)-7-(5-ethyl-7H-cyclopenta[b]pyridin-3-yl)-3H-isoquinolin-4-one (CID 158185494) is 1-(aminomethyl)-7-(5-ethyl-7H-cyclopenta[b]pyridin-3-yl)-3H-isoquinolin-4-one.
What is the SMILES notation for 1-(aminomethyl)-7-(5-ethyl-7H-cyclopenta[b]pyridin-3-yl)-3H-isoquinolin-4-one?
The canonical SMILES for 1-(aminomethyl)-7-(5-ethyl-7H-cyclopenta[b]pyridin-3-yl)-3H-isoquinolin-4-one is CCC1=CCc2ncc(-c3ccc4c(c3)C(CN)=NCC4=O)cc21.
What is the InChIKey of 1-(aminomethyl)-7-(5-ethyl-7H-cyclopenta[b]pyridin-3-yl)-3H-isoquinolin-4-one?
The InChIKey is ZLFJZCGNMZPKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O/c1-2-12-4-6-18-16(12)8-14(10-22-18)13-3-5-15-17(7-13)19(9-21)23-11-20(15)24/h3-5,7-8,10H,2,6,9,11,21H2,1H3.
What are the key properties of 1-(aminomethyl)-7-(5-ethyl-7H-cyclopenta[b]pyridin-3-yl)-3H-isoquinolin-4-one?
1-(aminomethyl)-7-(5-ethyl-7H-cyclopenta[b]pyridin-3-yl)-3H-isoquinolin-4-one has a molecular weight of 317.39 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-7-(5-ethyl-7H-cyclopenta[b]pyridin-3-yl)-3H-isoquinolin-4-one is sourced from PubChem (CID 158185494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).