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

C14H16N4O — CID 58395290

IUPAC4-methyl-3-(oxan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCc1nc2cnc3[nH]ccc3c2n1C1CCOCC1
InChIInChI=1S/C14H16N4O/c1-9-17-12-8-16-14-11(2-5-15-14)13(12)18(9)10-3-6-19-7-4-10/h2,5,8,10H,3-4,6-7H2,1H3,(H,15,16)
InChIKeyTWKKVDUUNHTMJZ-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.57
Rot. Bonds1

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

4-methyl-3-(oxan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (PubChem CID 58395290) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 4-methyl-3-(oxan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.

Molecular Properties

Compound Name4-methyl-3-(oxan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
PubChem CID58395290
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name4-methyl-3-(oxan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCc1nc2cnc3[nH]ccc3c2n1C1CCOCC1
InChIInChI=1S/C14H16N4O/c1-9-17-12-8-16-14-11(2-5-15-14)13(12)18(9)10-3-6-19-7-4-10/h2,5,8,10H,3-4,6-7H2,1H3,(H,15,16)
InChIKeyTWKKVDUUNHTMJZ-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(oxan-4-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-(oxan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (CID 58395290) is 4-methyl-3-(oxan-4-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-(oxan-4-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-(oxan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is Cc1nc2cnc3[nH]ccc3c2n1C1CCOCC1.
What is the InChIKey of 4-methyl-3-(oxan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The InChIKey is TWKKVDUUNHTMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-9-17-12-8-16-14-11(2-5-15-14)13(12)18(9)10-3-6-19-7-4-10/h2,5,8,10H,3-4,6-7H2,1H3,(H,15,16).
What are the key properties of 4-methyl-3-(oxan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
4-methyl-3-(oxan-4-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-(oxan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is sourced from PubChem (CID 58395290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).