7-isoquinolin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione

C37H32N4OS — CID 158913506

IUPAC7-isoquinolin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione
SMILESO=C1CCc2cc(-c3cncc4ccccc34)cc3c2N1CCC3.S=C1CCc2cc(-c3cccnc3)cc3c2N1CC3
InChIInChI=1S/C21H18N2O.C16H14N2S/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;19-15-4-3-11-8-14(13-2-1-6-17-10-13)9-12-5-7-18(15)16(11)12/h1-2,4,6,10-13H,3,5,7-9H2;1-2,6,8-10H,3-5,7H2
InChIKeyJGYDVOLVCQTLLF-UHFFFAOYSA-N
MW580.76 g/mol
LogP7.51
Rot. Bonds2

About 7-isoquinolin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione

7-isoquinolin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione (PubChem CID 158913506) has the molecular formula C37H32N4OS and a molecular weight of 580.76 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;6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione.

Molecular Properties

Compound Name7-isoquinolin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione
PubChem CID158913506
Molecular FormulaC37H32N4OS
Molecular Weight580.76 g/mol
Exact Mass580.23
IUPAC Name7-isoquinolin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione
SMILESO=C1CCc2cc(-c3cncc4ccccc34)cc3c2N1CCC3.S=C1CCc2cc(-c3cccnc3)cc3c2N1CC3
InChIInChI=1S/C21H18N2O.C16H14N2S/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;19-15-4-3-11-8-14(13-2-1-6-17-10-13)9-12-5-7-18(15)16(11)12/h1-2,4,6,10-13H,3,5,7-9H2;1-2,6,8-10H,3-5,7H2
InChIKeyJGYDVOLVCQTLLF-UHFFFAOYSA-N
XLogP7.51
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.76
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 7-isoquinolin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione with MolForge

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Related Compounds

6-(5-fluoro-3-pyridinyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-(5-fluoro-3-pyridinyl)-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-isoquinolin-4-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-isoquinolin-4-yl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one
CID 159674326
6-isoquinolin-4-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one
CID 58255551
5-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-thione
CID 58255666
7-(5-bromo-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 90254757
6-isoquinolin-4-yl-11-methylidene-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
CID 143888661
6-[5-(3-methylphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 163469318
6-isoquinolin-4-yl-11-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
CID 123826479
6-[5-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione
CID 58255575
1-(7-chloro-5-isoquinolin-4-yl-2,3-dihydroindol-1-yl)ethanone
CID 118292646
4-[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-3-pyridinyl]benzonitrile
CID 58255426
4-[3-(3,5-dipyridin-3-ylphenyl)-5-(1-phenylbenzimidazol-2-yl)phenyl]isoquinoline
CID 58479961
5-anilino-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;7-anilino-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;N-(11-oxo-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-7-yl)benzamide;N-(11-oxo-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-5-yl)benzamide
CID 160739677

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;6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione?
The IUPAC name of 7-isoquinolin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione (CID 158913506) is 7-isoquinolin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione.
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;6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione?
The canonical SMILES for 7-isoquinolin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione is O=C1CCc2cc(-c3cncc4ccccc34)cc3c2N1CCC3.S=C1CCc2cc(-c3cccnc3)cc3c2N1CC3.
What is the InChIKey of 7-isoquinolin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione?
The InChIKey is JGYDVOLVCQTLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O.C16H14N2S/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;19-15-4-3-11-8-14(13-2-1-6-17-10-13)9-12-5-7-18(15)16(11)12/h1-2,4,6,10-13H,3,5,7-9H2;1-2,6,8-10H,3-5,7H2.
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;6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione?
7-isoquinolin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione has a molecular weight of 580.76 g/mol, XLogP of 7.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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;6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione is sourced from PubChem (CID 158913506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).