5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C20H19N3O2S — CID 26718351

IUPAC5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCc1c(C(=O)N2CCc3ccccc3C2)sc2nc3n(c(=O)c12)CCC3
InChIInChI=1S/C20H19N3O2S/c1-12-16-18(21-15-7-4-9-23(15)19(16)24)26-17(12)20(25)22-10-8-13-5-2-3-6-14(13)11-22/h2-3,5-6H,4,7-11H2,1H3
InChIKeyWAYCCAKNGZRXNK-UHFFFAOYSA-N
MW365.46 g/mol
LogP2.91
Rot. Bonds1

About 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 26718351) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID26718351
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCc1c(C(=O)N2CCc3ccccc3C2)sc2nc3n(c(=O)c12)CCC3
InChIInChI=1S/C20H19N3O2S/c1-12-16-18(21-15-7-4-9-23(15)19(16)24)26-17(12)20(25)22-10-8-13-5-2-3-6-14(13)11-22/h2-3,5-6H,4,7-11H2,1H3
InChIKeyWAYCCAKNGZRXNK-UHFFFAOYSA-N
XLogP2.91
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one with MolForge

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Related Compounds

5-(azepane-1-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 22520913
4-methyl-5-[(2R)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 9488398
4-methyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 33309831
5-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 22109162
5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 22520650
2-methyl-N-[1-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)piperidin-4-yl]benzamide
CID 39510846
4-methyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 55328916
4-methyl-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide
CID 22520847
5-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 112799068
5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
CID 22520830
4-methyl-2-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 40647285
4-methyl-2-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 40647286

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The IUPAC name of 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 26718351) is 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.
What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The canonical SMILES for 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is Cc1c(C(=O)N2CCc3ccccc3C2)sc2nc3n(c(=O)c12)CCC3.
What is the InChIKey of 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is WAYCCAKNGZRXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-12-16-18(21-15-7-4-9-23(15)19(16)24)26-17(12)20(25)22-10-8-13-5-2-3-6-14(13)11-22/h2-3,5-6H,4,7-11H2,1H3.
What are the key properties of 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 365.46 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 26718351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).