4,5-dimethyl-11-[[(5-methylcyclooctyl)amino]methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one

C19H26N4OS2 — CID 102013116

IUPAC4,5-dimethyl-11-[[(5-methylcyclooctyl)amino]methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
SMILESCc1sc2nc3sc(CNC4CCCC(C)CCC4)nn3c(=O)c2c1C
InChIInChI=1S/C19H26N4OS2/c1-11-6-4-8-14(9-5-7-11)20-10-15-22-23-18(24)16-12(2)13(3)25-17(16)21-19(23)26-15/h11,14,20H,4-10H2,1-3H3
InChIKeyUSIARQPSJKWPLK-UHFFFAOYSA-N
MW390.58 g/mol
LogP4.43
Rot. Bonds3

About 4,5-dimethyl-11-[[(5-methylcyclooctyl)amino]methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one

4,5-dimethyl-11-[[(5-methylcyclooctyl)amino]methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one (PubChem CID 102013116) has the molecular formula C19H26N4OS2 and a molecular weight of 390.58 g/mol. Its IUPAC name is 4,5-dimethyl-11-[[(5-methylcyclooctyl)amino]methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one.

Molecular Properties

Compound Name4,5-dimethyl-11-[[(5-methylcyclooctyl)amino]methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
PubChem CID102013116
Molecular FormulaC19H26N4OS2
Molecular Weight390.58 g/mol
Exact Mass390.15
IUPAC Name4,5-dimethyl-11-[[(5-methylcyclooctyl)amino]methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
SMILESCc1sc2nc3sc(CNC4CCCC(C)CCC4)nn3c(=O)c2c1C
InChIInChI=1S/C19H26N4OS2/c1-11-6-4-8-14(9-5-7-11)20-10-15-22-23-18(24)16-12(2)13(3)25-17(16)21-19(23)26-15/h11,14,20H,4-10H2,1-3H3
InChIKeyUSIARQPSJKWPLK-UHFFFAOYSA-N
XLogP4.43
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.58
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4,5-dimethyl-11-[[(5-methylcyclooctyl)amino]methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one with MolForge

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Related Compounds

11-[(cycloheptylamino)methyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
CID 102013115
4,5-dimethyl-11-[(4-methylanilino)methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
CID 10832127
3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(3-methylcyclohexyl)propanamide
CID 47077290
7-[(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46623361
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 11870221
N-cyclopropyl-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 18150899
N-[(1R,2S)-2-methylcyclohexyl]-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2685496
5,6-dimethyl-2-[(oxan-3-ylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 63363808
5,6-dimethyl-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 18148112
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1435403
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1435406
3-[(1S,2S)-2-hydroxycyclopentyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 102735011

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-11-[[(5-methylcyclooctyl)amino]methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The IUPAC name of 4,5-dimethyl-11-[[(5-methylcyclooctyl)amino]methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one (CID 102013116) is 4,5-dimethyl-11-[[(5-methylcyclooctyl)amino]methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one.
What is the SMILES notation for 4,5-dimethyl-11-[[(5-methylcyclooctyl)amino]methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The canonical SMILES for 4,5-dimethyl-11-[[(5-methylcyclooctyl)amino]methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one is Cc1sc2nc3sc(CNC4CCCC(C)CCC4)nn3c(=O)c2c1C.
What is the InChIKey of 4,5-dimethyl-11-[[(5-methylcyclooctyl)amino]methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The InChIKey is USIARQPSJKWPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS2/c1-11-6-4-8-14(9-5-7-11)20-10-15-22-23-18(24)16-12(2)13(3)25-17(16)21-19(23)26-15/h11,14,20H,4-10H2,1-3H3.
What are the key properties of 4,5-dimethyl-11-[[(5-methylcyclooctyl)amino]methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
4,5-dimethyl-11-[[(5-methylcyclooctyl)amino]methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one has a molecular weight of 390.58 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-11-[[(5-methylcyclooctyl)amino]methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one is sourced from PubChem (CID 102013116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).