7-isoquinolin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;7-(5-methoxy-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

C39H36N4O3 — CID 158340457

IUPAC7-isoquinolin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;7-(5-methoxy-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESCOc1cncc(-c2cc3c4c(c2)CCC(=O)N4CCC3)c1.O=C1CCc2cc(-c3cncc4ccccc34)cc3c2N1CCC3
InChIInChI=1S/C21H18N2O.C18H18N2O2/c24-20-8-7-15-11-17(10-14-5-3-9-23(20)21(14)15)19-13-22-12-16-4-1-2-6-18(16)19;1-22-16-9-15(10-19-11-16)14-7-12-3-2-6-20-17(21)5-4-13(8-14)18(12)20/h1-2,4,6,10-13H,3,5,7-9H2;7-11H,2-6H2,1H3
InChIKeyGRCFQMBWQMHBOE-UHFFFAOYSA-N
MW608.74 g/mol
LogP7.11
Rot. Bonds3

About 7-isoquinolin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;7-(5-methoxy-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

7-isoquinolin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;7-(5-methoxy-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (PubChem CID 158340457) has the molecular formula C39H36N4O3 and a molecular weight of 608.74 g/mol. Its IUPAC name is 7-isoquinolin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;7-(5-methoxy-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.

Molecular Properties

Compound Name7-isoquinolin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;7-(5-methoxy-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
PubChem CID158340457
Molecular FormulaC39H36N4O3
Molecular Weight608.74 g/mol
Exact Mass608.28
IUPAC Name7-isoquinolin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;7-(5-methoxy-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESCOc1cncc(-c2cc3c4c(c2)CCC(=O)N4CCC3)c1.O=C1CCc2cc(-c3cncc4ccccc34)cc3c2N1CCC3
InChIInChI=1S/C21H18N2O.C18H18N2O2/c24-20-8-7-15-11-17(10-14-5-3-9-23(20)21(14)15)19-13-22-12-16-4-1-2-6-18(16)19;1-22-16-9-15(10-19-11-16)14-7-12-3-2-6-20-17(21)5-4-13(8-14)18(12)20/h1-2,4,6,10-13H,3,5,7-9H2;7-11H,2-6H2,1H3
InChIKeyGRCFQMBWQMHBOE-UHFFFAOYSA-N
XLogP7.11
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-isoquinolin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;7-(5-methoxy-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one with MolForge

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Related Compounds

6-(5-methoxypyridin-3-yl)-1-methyl-3,4-dihydroquinolin-2(1H)-one
CID 25180503
6-(5-Methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 44479390
7-(5-Methoxy-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 44479392
6-(5-Ethoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 44479643
6-(5-Methoxypyridin-3-yl)-3,4-dihydroquinolin-2(1H)-one
CID 25180298
9-[5-(2-Fluoroethoxy)-3-pyridinyl]-2,3,6,7-tetrahydro-1h,5h-benzo[ij]quinolizin-5-one
CID 90254692
6-(5-Ethoxy-3-pyridinyl)-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one
CID 123168455
6-(5-Ethoxypyridin-3-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-(trifluoromethyl)pyridin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 158178147
1-[4-(3-Fluoro-4-pyridinyl)piperazin-1-yl]-4-(3-methoxyquinolin-5-yl)butan-1-one
CID 166003367
1-[4-(2-Fluorophenyl)piperazin-1-yl]-4-(3-methoxyquinolin-5-yl)butan-1-one
CID 167537835
[3-[4-(2-Methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
CID 126460820
2-(3-methoxyquinolin-6-yl)-N-(4-(2-methylpyridin-4-yl)phenyl)propanamide
CID 67307936

Frequently Asked Questions

What is the IUPAC name of 7-isoquinolin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;7-(5-methoxy-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The IUPAC name of 7-isoquinolin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;7-(5-methoxy-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (CID 158340457) is 7-isoquinolin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;7-(5-methoxy-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.
What is the SMILES notation for 7-isoquinolin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;7-(5-methoxy-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The canonical SMILES for 7-isoquinolin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;7-(5-methoxy-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is COc1cncc(-c2cc3c4c(c2)CCC(=O)N4CCC3)c1.O=C1CCc2cc(-c3cncc4ccccc34)cc3c2N1CCC3.
What is the InChIKey of 7-isoquinolin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;7-(5-methoxy-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The InChIKey is GRCFQMBWQMHBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O.C18H18N2O2/c24-20-8-7-15-11-17(10-14-5-3-9-23(20)21(14)15)19-13-22-12-16-4-1-2-6-18(16)19;1-22-16-9-15(10-19-11-16)14-7-12-3-2-6-20-17(21)5-4-13(8-14)18(12)20/h1-2,4,6,10-13H,3,5,7-9H2;7-11H,2-6H2,1H3.
What are the key properties of 7-isoquinolin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;7-(5-methoxy-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
7-isoquinolin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;7-(5-methoxy-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one has a molecular weight of 608.74 g/mol, XLogP of 7.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isoquinolin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;7-(5-methoxy-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is sourced from PubChem (CID 158340457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).