acetic acid;12-(1,3-dimethylpiperidin-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C16H22N6O2 — CID 136994758

IUPACacetic acid;12-(1,3-dimethylpiperidin-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCC(=O)O.CC1CN(C)CCC1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C14H18N6.C2H4O2/c1-9-8-19(2)6-4-10(9)14-18-17-12-7-16-13-11(20(12)14)3-5-15-13;1-2(3)4/h3,5,7,9-10,15H,4,6,8H2,1-2H3;1H3,(H,3,4)
InChIKeyXHNTZNXVNDABPO-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.75
Rot. Bonds1

About acetic acid;12-(1,3-dimethylpiperidin-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

acetic acid;12-(1,3-dimethylpiperidin-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 136994758) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is acetic acid;12-(1,3-dimethylpiperidin-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Nameacetic acid;12-(1,3-dimethylpiperidin-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID136994758
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Nameacetic acid;12-(1,3-dimethylpiperidin-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCC(=O)O.CC1CN(C)CCC1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C14H18N6.C2H4O2/c1-9-8-19(2)6-4-10(9)14-18-17-12-7-16-13-11(20(12)14)3-5-15-13;1-2(3)4/h3,5,7,9-10,15H,4,6,8H2,1-2H3;1H3,(H,3,4)
InChIKeyXHNTZNXVNDABPO-UHFFFAOYSA-N
XLogP1.75
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze acetic acid;12-(1,3-dimethylpiperidin-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;12-(1,3-dimethylpiperidin-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of acetic acid;12-(1,3-dimethylpiperidin-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 136994758) is acetic acid;12-(1,3-dimethylpiperidin-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for acetic acid;12-(1,3-dimethylpiperidin-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for acetic acid;12-(1,3-dimethylpiperidin-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CC(=O)O.CC1CN(C)CCC1c1nnc2cnc3[nH]ccc3n12.
What is the InChIKey of acetic acid;12-(1,3-dimethylpiperidin-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is XHNTZNXVNDABPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6.C2H4O2/c1-9-8-19(2)6-4-10(9)14-18-17-12-7-16-13-11(20(12)14)3-5-15-13;1-2(3)4/h3,5,7,9-10,15H,4,6,8H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;12-(1,3-dimethylpiperidin-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
acetic acid;12-(1,3-dimethylpiperidin-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 330.39 g/mol, XLogP of 1.75, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;12-(1,3-dimethylpiperidin-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 136994758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).