3,7-dimethyl-3,5,7,9,15-pentazatricyclo[7.6.0.02,6]pentadeca-1(15),2(6),4-trien-8-one

C12H17N5O — CID 10966831

IUPAC3,7-dimethyl-3,5,7,9,15-pentazatricyclo[7.6.0.02,6]pentadeca-1(15),2(6),4-trien-8-one
SMILESCN1C(=O)N2CCCCC/N=C\2c2c1ncn2C
InChIInChI=1S/C12H17N5O/c1-15-8-14-10-9(15)11-13-6-4-3-5-7-17(11)12(18)16(10)2/h8H,3-7H2,1-2H3/b13-11-
InChIKeyZHCNOZKIWSHGQW-QBFSEMIESA-N
MW247.30 g/mol
LogP1.22
Rot. Bonds

About 3,7-dimethyl-3,5,7,9,15-pentazatricyclo[7.6.0.02,6]pentadeca-1(15),2(6),4-trien-8-one

3,7-dimethyl-3,5,7,9,15-pentazatricyclo[7.6.0.02,6]pentadeca-1(15),2(6),4-trien-8-one (PubChem CID 10966831) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 3,7-dimethyl-3,5,7,9,15-pentazatricyclo[7.6.0.02,6]pentadeca-1(15),2(6),4-trien-8-one.

Molecular Properties

Compound Name3,7-dimethyl-3,5,7,9,15-pentazatricyclo[7.6.0.02,6]pentadeca-1(15),2(6),4-trien-8-one
PubChem CID10966831
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name3,7-dimethyl-3,5,7,9,15-pentazatricyclo[7.6.0.02,6]pentadeca-1(15),2(6),4-trien-8-one
SMILESCN1C(=O)N2CCCCC/N=C\2c2c1ncn2C
InChIInChI=1S/C12H17N5O/c1-15-8-14-10-9(15)11-13-6-4-3-5-7-17(11)12(18)16(10)2/h8H,3-7H2,1-2H3/b13-11-
InChIKeyZHCNOZKIWSHGQW-QBFSEMIESA-N
XLogP1.22
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-3,5,7,9,15-pentazatricyclo[7.6.0.02,6]pentadeca-1(15),2(6),4-trien-8-one?
The IUPAC name of 3,7-dimethyl-3,5,7,9,15-pentazatricyclo[7.6.0.02,6]pentadeca-1(15),2(6),4-trien-8-one (CID 10966831) is 3,7-dimethyl-3,5,7,9,15-pentazatricyclo[7.6.0.02,6]pentadeca-1(15),2(6),4-trien-8-one.
What is the SMILES notation for 3,7-dimethyl-3,5,7,9,15-pentazatricyclo[7.6.0.02,6]pentadeca-1(15),2(6),4-trien-8-one?
The canonical SMILES for 3,7-dimethyl-3,5,7,9,15-pentazatricyclo[7.6.0.02,6]pentadeca-1(15),2(6),4-trien-8-one is CN1C(=O)N2CCCCC/N=C\2c2c1ncn2C.
What is the InChIKey of 3,7-dimethyl-3,5,7,9,15-pentazatricyclo[7.6.0.02,6]pentadeca-1(15),2(6),4-trien-8-one?
The InChIKey is ZHCNOZKIWSHGQW-QBFSEMIESA-N. The full InChI is InChI=1S/C12H17N5O/c1-15-8-14-10-9(15)11-13-6-4-3-5-7-17(11)12(18)16(10)2/h8H,3-7H2,1-2H3/b13-11-.
What are the key properties of 3,7-dimethyl-3,5,7,9,15-pentazatricyclo[7.6.0.02,6]pentadeca-1(15),2(6),4-trien-8-one?
3,7-dimethyl-3,5,7,9,15-pentazatricyclo[7.6.0.02,6]pentadeca-1(15),2(6),4-trien-8-one has a molecular weight of 247.30 g/mol, XLogP of 1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-3,5,7,9,15-pentazatricyclo[7.6.0.02,6]pentadeca-1(15),2(6),4-trien-8-one is sourced from PubChem (CID 10966831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).