5-(6-methoxy-3-bicyclo[4.1.0]hepta-2,4-dienyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C21H22N4O2S — CID 143160173

IUPAC5-(6-methoxy-3-bicyclo[4.1.0]hepta-2,4-dienyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCCCN(C)c1ccnc2sc3c(=O)n(C4=CC5CC5(OC)C=C4)cnc3c12
InChIInChI=1S/C21H22N4O2S/c1-4-9-24(2)15-6-8-22-19-16(15)17-18(28-19)20(26)25(12-23-17)14-5-7-21(27-3)11-13(21)10-14/h5-8,10,12-13H,4,9,11H2,1-3H3
InChIKeyNDHVFFFBMRLNQL-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.67
Rot. Bonds5

About 5-(6-methoxy-3-bicyclo[4.1.0]hepta-2,4-dienyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

5-(6-methoxy-3-bicyclo[4.1.0]hepta-2,4-dienyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 143160173) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 5-(6-methoxy-3-bicyclo[4.1.0]hepta-2,4-dienyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name5-(6-methoxy-3-bicyclo[4.1.0]hepta-2,4-dienyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID143160173
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name5-(6-methoxy-3-bicyclo[4.1.0]hepta-2,4-dienyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCCCN(C)c1ccnc2sc3c(=O)n(C4=CC5CC5(OC)C=C4)cnc3c12
InChIInChI=1S/C21H22N4O2S/c1-4-9-24(2)15-6-8-22-19-16(15)17-18(28-19)20(26)25(12-23-17)14-5-7-21(27-3)11-13(21)10-14/h5-8,10,12-13H,4,9,11H2,1-3H3
InChIKeyNDHVFFFBMRLNQL-UHFFFAOYSA-N
XLogP3.67
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(6-methoxy-3-bicyclo[4.1.0]hepta-2,4-dienyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Related Compounds

13-(dimethylamino)-5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 153048129
5-cyclohexyl-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),3,9,11-tetraen-6-one;5-(4-methylphenyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 159194891
13-(dimethylamino)-5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;1-ethylazepane
CID 143160397
13-methoxy-5-(5-methyl-1-bicyclo[5.1.0]octa-2,5-dienyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143487800
13-(dimethylamino)-5-[3-(1-nitrosoethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 91364602
13-amino-5-(4-methoxyphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 23656913
13-(dimethylamino)-5-(3-ethynyl-4-methylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 89048578
5-(4-methylphenyl)-13-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 11646239
5-[(3,4-dichlorophenyl)methyl]-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 11553215
13-bromo-5-(4-methoxycyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143160268
N-[13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]cyclobutanecarboxamide
CID 143159780
5-[(3-amino-4-chlorophenyl)methyl]-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 89048499

Frequently Asked Questions

What is the IUPAC name of 5-(6-methoxy-3-bicyclo[4.1.0]hepta-2,4-dienyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 5-(6-methoxy-3-bicyclo[4.1.0]hepta-2,4-dienyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 143160173) is 5-(6-methoxy-3-bicyclo[4.1.0]hepta-2,4-dienyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 5-(6-methoxy-3-bicyclo[4.1.0]hepta-2,4-dienyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 5-(6-methoxy-3-bicyclo[4.1.0]hepta-2,4-dienyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is CCCN(C)c1ccnc2sc3c(=O)n(C4=CC5CC5(OC)C=C4)cnc3c12.
What is the InChIKey of 5-(6-methoxy-3-bicyclo[4.1.0]hepta-2,4-dienyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is NDHVFFFBMRLNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-4-9-24(2)15-6-8-22-19-16(15)17-18(28-19)20(26)25(12-23-17)14-5-7-21(27-3)11-13(21)10-14/h5-8,10,12-13H,4,9,11H2,1-3H3.
What are the key properties of 5-(6-methoxy-3-bicyclo[4.1.0]hepta-2,4-dienyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
5-(6-methoxy-3-bicyclo[4.1.0]hepta-2,4-dienyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 394.50 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-methoxy-3-bicyclo[4.1.0]hepta-2,4-dienyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 143160173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).