4-methyl-3-[(3S)-oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

C14H16N4O — CID 71454973

IUPAC4-methyl-3-[(3S)-oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCc1nc2cnc3[nH]ccc3c2n1[C@H]1CCCOC1
InChIInChI=1S/C14H16N4O/c1-9-17-12-7-16-14-11(4-5-15-14)13(12)18(9)10-3-2-6-19-8-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyLBYZCKLBCNESOI-JTQLQIEISA-N
MW256.31 g/mol
LogP2.57
Rot. Bonds1

About 4-methyl-3-[(3S)-oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

4-methyl-3-[(3S)-oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (PubChem CID 71454973) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 4-methyl-3-[(3S)-oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.

Molecular Properties

Compound Name4-methyl-3-[(3S)-oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
PubChem CID71454973
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name4-methyl-3-[(3S)-oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCc1nc2cnc3[nH]ccc3c2n1[C@H]1CCCOC1
InChIInChI=1S/C14H16N4O/c1-9-17-12-7-16-14-11(4-5-15-14)13(12)18(9)10-3-2-6-19-8-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyLBYZCKLBCNESOI-JTQLQIEISA-N
XLogP2.57
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-methyl-3-[(3S)-oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene 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-methyl-3-[(3S)-oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The IUPAC name of 4-methyl-3-[(3S)-oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (CID 71454973) is 4-methyl-3-[(3S)-oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.
What is the SMILES notation for 4-methyl-3-[(3S)-oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The canonical SMILES for 4-methyl-3-[(3S)-oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CCCOC1.
What is the InChIKey of 4-methyl-3-[(3S)-oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The InChIKey is LBYZCKLBCNESOI-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16N4O/c1-9-17-12-7-16-14-11(4-5-15-14)13(12)18(9)10-3-2-6-19-8-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,15,16)/t10-/m0/s1.
What are the key properties of 4-methyl-3-[(3S)-oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
4-methyl-3-[(3S)-oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene has a molecular weight of 256.31 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(3S)-oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is sourced from PubChem (CID 71454973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).