12-[[2-methoxyethyl(pyridin-3-ylmethyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C18H20N6O2S — CID 126795578

IUPAC12-[[2-methoxyethyl(pyridin-3-ylmethyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCOCCN(Cc1cccnc1)Cc1nnc2n(C)c(=O)c3sccc3n12
InChIInChI=1S/C18H20N6O2S/c1-22-17(25)16-14(5-9-27-16)24-15(20-21-18(22)24)12-23(7-8-26-2)11-13-4-3-6-19-10-13/h3-6,9-10H,7-8,11-12H2,1-2H3
InChIKeyFFMPBLDYGFKIMW-UHFFFAOYSA-N
MW384.47 g/mol
LogP1.69
Rot. Bonds7

About 12-[[2-methoxyethyl(pyridin-3-ylmethyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

12-[[2-methoxyethyl(pyridin-3-ylmethyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 126795578) has the molecular formula C18H20N6O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is 12-[[2-methoxyethyl(pyridin-3-ylmethyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name12-[[2-methoxyethyl(pyridin-3-ylmethyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID126795578
Molecular FormulaC18H20N6O2S
Molecular Weight384.47 g/mol
Exact Mass384.14
IUPAC Name12-[[2-methoxyethyl(pyridin-3-ylmethyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCOCCN(Cc1cccnc1)Cc1nnc2n(C)c(=O)c3sccc3n12
InChIInChI=1S/C18H20N6O2S/c1-22-17(25)16-14(5-9-27-16)24-15(20-21-18(22)24)12-23(7-8-26-2)11-13-4-3-6-19-10-13/h3-6,9-10H,7-8,11-12H2,1-2H3
InChIKeyFFMPBLDYGFKIMW-UHFFFAOYSA-N
XLogP1.69
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 12-[[2-methoxyethyl(pyridin-3-ylmethyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[[2-methoxyethyl(pyridin-3-ylmethyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The IUPAC name of 12-[[2-methoxyethyl(pyridin-3-ylmethyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 126795578) is 12-[[2-methoxyethyl(pyridin-3-ylmethyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.
What is the SMILES notation for 12-[[2-methoxyethyl(pyridin-3-ylmethyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The canonical SMILES for 12-[[2-methoxyethyl(pyridin-3-ylmethyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is COCCN(Cc1cccnc1)Cc1nnc2n(C)c(=O)c3sccc3n12.
What is the InChIKey of 12-[[2-methoxyethyl(pyridin-3-ylmethyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is FFMPBLDYGFKIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S/c1-22-17(25)16-14(5-9-27-16)24-15(20-21-18(22)24)12-23(7-8-26-2)11-13-4-3-6-19-10-13/h3-6,9-10H,7-8,11-12H2,1-2H3.
What are the key properties of 12-[[2-methoxyethyl(pyridin-3-ylmethyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
12-[[2-methoxyethyl(pyridin-3-ylmethyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 384.47 g/mol, XLogP of 1.69, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[2-methoxyethyl(pyridin-3-ylmethyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 126795578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).