3-methyl-9-(5-methyloxolan-3-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine

C13H18N6O2 — CID 178106671

IUPAC3-methyl-9-(5-methyloxolan-3-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine
SMILESCC1CC(N2CCOc3nn(C)c4nc(N)nc2c34)CO1
InChIInChI=1S/C13H18N6O2/c1-7-5-8(6-21-7)19-3-4-20-12-9-10(18(2)17-12)15-13(14)16-11(9)19/h7-8H,3-6H2,1-2H3,(H2,14,15,16)
InChIKeyBJTGCUMJYDKQJQ-UHFFFAOYSA-N
MW290.33 g/mol
LogP0.32
Rot. Bonds1

About 3-methyl-9-(5-methyloxolan-3-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine

3-methyl-9-(5-methyloxolan-3-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine (PubChem CID 178106671) has the molecular formula C13H18N6O2 and a molecular weight of 290.33 g/mol. Its IUPAC name is 3-methyl-9-(5-methyloxolan-3-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine.

Molecular Properties

Compound Name3-methyl-9-(5-methyloxolan-3-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine
PubChem CID178106671
Molecular FormulaC13H18N6O2
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC Name3-methyl-9-(5-methyloxolan-3-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine
SMILESCC1CC(N2CCOc3nn(C)c4nc(N)nc2c34)CO1
InChIInChI=1S/C13H18N6O2/c1-7-5-8(6-21-7)19-3-4-20-12-9-10(18(2)17-12)15-13(14)16-11(9)19/h7-8H,3-6H2,1-2H3,(H2,14,15,16)
InChIKeyBJTGCUMJYDKQJQ-UHFFFAOYSA-N
XLogP0.32
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-9-(5-methyloxolan-3-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine?
The IUPAC name of 3-methyl-9-(5-methyloxolan-3-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine (CID 178106671) is 3-methyl-9-(5-methyloxolan-3-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine.
What is the SMILES notation for 3-methyl-9-(5-methyloxolan-3-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine?
The canonical SMILES for 3-methyl-9-(5-methyloxolan-3-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine is CC1CC(N2CCOc3nn(C)c4nc(N)nc2c34)CO1.
What is the InChIKey of 3-methyl-9-(5-methyloxolan-3-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine?
The InChIKey is BJTGCUMJYDKQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2/c1-7-5-8(6-21-7)19-3-4-20-12-9-10(18(2)17-12)15-13(14)16-11(9)19/h7-8H,3-6H2,1-2H3,(H2,14,15,16).
What are the key properties of 3-methyl-9-(5-methyloxolan-3-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine?
3-methyl-9-(5-methyloxolan-3-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine has a molecular weight of 290.33 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-9-(5-methyloxolan-3-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine is sourced from PubChem (CID 178106671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).