4-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-1-(oxan-4-yl)pyridin-2-one

C20H22N4O2 — CID 146896036

IUPAC4-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-1-(oxan-4-yl)pyridin-2-one
SMILESC[C@H]1CCc2nc3ccc(-c4ccn(C5CCOCC5)c(=O)c4)nc3n21
InChIInChI=1S/C20H22N4O2/c1-13-2-5-18-21-17-4-3-16(22-20(17)24(13)18)14-6-9-23(19(25)12-14)15-7-10-26-11-8-15/h3-4,6,9,12-13,15H,2,5,7-8,10-11H2,1H3/t13-/m0/s1
InChIKeyUBMXFQWYYQHCFE-ZDUSSCGKSA-N
MW350.42 g/mol
LogP3.12
Rot. Bonds2

About 4-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-1-(oxan-4-yl)pyridin-2-one

4-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-1-(oxan-4-yl)pyridin-2-one (PubChem CID 146896036) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-1-(oxan-4-yl)pyridin-2-one.

Molecular Properties

Compound Name4-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-1-(oxan-4-yl)pyridin-2-one
PubChem CID146896036
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name4-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-1-(oxan-4-yl)pyridin-2-one
SMILESC[C@H]1CCc2nc3ccc(-c4ccn(C5CCOCC5)c(=O)c4)nc3n21
InChIInChI=1S/C20H22N4O2/c1-13-2-5-18-21-17-4-3-16(22-20(17)24(13)18)14-6-9-23(19(25)12-14)15-7-10-26-11-8-15/h3-4,6,9,12-13,15H,2,5,7-8,10-11H2,1H3/t13-/m0/s1
InChIKeyUBMXFQWYYQHCFE-ZDUSSCGKSA-N
XLogP3.12
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-1-(oxan-4-yl)pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-1-(oxan-4-yl)pyridin-2-one?
The IUPAC name of 4-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-1-(oxan-4-yl)pyridin-2-one (CID 146896036) is 4-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-1-(oxan-4-yl)pyridin-2-one.
What is the SMILES notation for 4-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-1-(oxan-4-yl)pyridin-2-one?
The canonical SMILES for 4-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-1-(oxan-4-yl)pyridin-2-one is C[C@H]1CCc2nc3ccc(-c4ccn(C5CCOCC5)c(=O)c4)nc3n21.
What is the InChIKey of 4-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-1-(oxan-4-yl)pyridin-2-one?
The InChIKey is UBMXFQWYYQHCFE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-13-2-5-18-21-17-4-3-16(22-20(17)24(13)18)14-6-9-23(19(25)12-14)15-7-10-26-11-8-15/h3-4,6,9,12-13,15H,2,5,7-8,10-11H2,1H3/t13-/m0/s1.
What are the key properties of 4-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-1-(oxan-4-yl)pyridin-2-one?
4-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-1-(oxan-4-yl)pyridin-2-one has a molecular weight of 350.42 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-1-(oxan-4-yl)pyridin-2-one is sourced from PubChem (CID 146896036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).