11-(cyclohexylmethyl)-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

C15H21N5O — CID 118966778

IUPAC11-(cyclohexylmethyl)-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESO=c1c2cn[nH]c2nc2n1CCN(CC1CCCCC1)C2
InChIInChI=1S/C15H21N5O/c21-15-12-8-16-18-14(12)17-13-10-19(6-7-20(13)15)9-11-4-2-1-3-5-11/h8,11H,1-7,9-10H2,(H,16,18)
InChIKeyLIUHMCUPAWGKQG-UHFFFAOYSA-N
MW287.37 g/mol
LogP1.52
Rot. Bonds2

About 11-(cyclohexylmethyl)-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

11-(cyclohexylmethyl)-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (PubChem CID 118966778) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 11-(cyclohexylmethyl)-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name11-(cyclohexylmethyl)-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
PubChem CID118966778
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name11-(cyclohexylmethyl)-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESO=c1c2cn[nH]c2nc2n1CCN(CC1CCCCC1)C2
InChIInChI=1S/C15H21N5O/c21-15-12-8-16-18-14(12)17-13-10-19(6-7-20(13)15)9-11-4-2-1-3-5-11/h8,11H,1-7,9-10H2,(H,16,18)
InChIKeyLIUHMCUPAWGKQG-UHFFFAOYSA-N
XLogP1.52
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-(cyclohexylmethyl)-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The IUPAC name of 11-(cyclohexylmethyl)-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (CID 118966778) is 11-(cyclohexylmethyl)-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.
What is the SMILES notation for 11-(cyclohexylmethyl)-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The canonical SMILES for 11-(cyclohexylmethyl)-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is O=c1c2cn[nH]c2nc2n1CCN(CC1CCCCC1)C2.
What is the InChIKey of 11-(cyclohexylmethyl)-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The InChIKey is LIUHMCUPAWGKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O/c21-15-12-8-16-18-14(12)17-13-10-19(6-7-20(13)15)9-11-4-2-1-3-5-11/h8,11H,1-7,9-10H2,(H,16,18).
What are the key properties of 11-(cyclohexylmethyl)-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
11-(cyclohexylmethyl)-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one has a molecular weight of 287.37 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(cyclohexylmethyl)-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is sourced from PubChem (CID 118966778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).