6-isoquinolin-4-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C37H32N4O3 — CID 159724227

IUPAC6-isoquinolin-4-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESCOc1cncc(-c2cc3c4c(c2)CCN4C(=O)CC3)c1.O=C1CCc2cc(-c3cncc4ccccc34)cc3c2N1CC3
InChIInChI=1S/C20H16N2O.C17H16N2O2/c23-19-6-5-13-9-16(10-14-7-8-22(19)20(13)14)18-12-21-11-15-3-1-2-4-17(15)18;1-21-15-8-14(9-18-10-15)13-6-11-2-3-16(20)19-5-4-12(7-13)17(11)19/h1-4,9-12H,5-8H2;6-10H,2-5H2,1H3
InChIKeyNAKUJCDWYIBQHE-UHFFFAOYSA-N
MW580.69 g/mol
LogP6.33
Rot. Bonds3

About 6-isoquinolin-4-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-isoquinolin-4-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 159724227) has the molecular formula C37H32N4O3 and a molecular weight of 580.69 g/mol. Its IUPAC name is 6-isoquinolin-4-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-isoquinolin-4-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID159724227
Molecular FormulaC37H32N4O3
Molecular Weight580.69 g/mol
Exact Mass580.25
IUPAC Name6-isoquinolin-4-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESCOc1cncc(-c2cc3c4c(c2)CCN4C(=O)CC3)c1.O=C1CCc2cc(-c3cncc4ccccc34)cc3c2N1CC3
InChIInChI=1S/C20H16N2O.C17H16N2O2/c23-19-6-5-13-9-16(10-14-7-8-22(19)20(13)14)18-12-21-11-15-3-1-2-4-17(15)18;1-21-15-8-14(9-18-10-15)13-6-11-2-3-16(20)19-5-4-12(7-13)17(11)19/h1-4,9-12H,5-8H2;6-10H,2-5H2,1H3
InChIKeyNAKUJCDWYIBQHE-UHFFFAOYSA-N
XLogP6.33
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-isoquinolin-4-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-isoquinolin-4-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-isoquinolin-4-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 159724227) is 6-isoquinolin-4-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.
What is the SMILES notation for 6-isoquinolin-4-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-isoquinolin-4-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is COc1cncc(-c2cc3c4c(c2)CCN4C(=O)CC3)c1.O=C1CCc2cc(-c3cncc4ccccc34)cc3c2N1CC3.
What is the InChIKey of 6-isoquinolin-4-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is NAKUJCDWYIBQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O.C17H16N2O2/c23-19-6-5-13-9-16(10-14-7-8-22(19)20(13)14)18-12-21-11-15-3-1-2-4-17(15)18;1-21-15-8-14(9-18-10-15)13-6-11-2-3-16(20)19-5-4-12(7-13)17(11)19/h1-4,9-12H,5-8H2;6-10H,2-5H2,1H3.
What are the key properties of 6-isoquinolin-4-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-isoquinolin-4-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 580.69 g/mol, XLogP of 6.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isoquinolin-4-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 159724227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).