7-(cyclohexylamino)-4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one

C20H20N6O — CID 42626002

IUPAC7-(cyclohexylamino)-4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one
SMILESO=c1n(-c2ccccc2)nc2c(NC3CCCCC3)nc3ncccc3n12
InChIInChI=1S/C20H20N6O/c27-20-25-16-12-7-13-21-17(16)23-18(22-14-8-3-1-4-9-14)19(25)24-26(20)15-10-5-2-6-11-15/h2,5-7,10-14H,1,3-4,8-9H2,(H,21,22,23)
InChIKeyJIBITRQNBXVGNX-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.17
Rot. Bonds3

About 7-(cyclohexylamino)-4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one

7-(cyclohexylamino)-4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one (PubChem CID 42626002) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is 7-(cyclohexylamino)-4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one.

Molecular Properties

Compound Name7-(cyclohexylamino)-4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one
PubChem CID42626002
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC Name7-(cyclohexylamino)-4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one
SMILESO=c1n(-c2ccccc2)nc2c(NC3CCCCC3)nc3ncccc3n12
InChIInChI=1S/C20H20N6O/c27-20-25-16-12-7-13-21-17(16)23-18(22-14-8-3-1-4-9-14)19(25)24-26(20)15-10-5-2-6-11-15/h2,5-7,10-14H,1,3-4,8-9H2,(H,21,22,23)
InChIKeyJIBITRQNBXVGNX-UHFFFAOYSA-N
XLogP3.17
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-(cyclohexylamino)-4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclohexylamino)-4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one?
The IUPAC name of 7-(cyclohexylamino)-4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one (CID 42626002) is 7-(cyclohexylamino)-4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one.
What is the SMILES notation for 7-(cyclohexylamino)-4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one?
The canonical SMILES for 7-(cyclohexylamino)-4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one is O=c1n(-c2ccccc2)nc2c(NC3CCCCC3)nc3ncccc3n12.
What is the InChIKey of 7-(cyclohexylamino)-4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one?
The InChIKey is JIBITRQNBXVGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O/c27-20-25-16-12-7-13-21-17(16)23-18(22-14-8-3-1-4-9-14)19(25)24-26(20)15-10-5-2-6-11-15/h2,5-7,10-14H,1,3-4,8-9H2,(H,21,22,23).
What are the key properties of 7-(cyclohexylamino)-4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one?
7-(cyclohexylamino)-4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one has a molecular weight of 360.42 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclohexylamino)-4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one is sourced from PubChem (CID 42626002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).