5-(cyclohexylmethyl)-8-[(4-methylphenyl)methyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane

C25H31N5 — CID 153391752

IUPAC5-(cyclohexylmethyl)-8-[(4-methylphenyl)methyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane
SMILESCC.Cc1ccc(Cc2nn3c(CC4CCCCC4)nnc3c3ncccc23)cc1
InChIInChI=1S/C23H25N5.C2H6/c1-16-9-11-18(12-10-16)14-20-19-8-5-13-24-22(19)23-26-25-21(28(23)27-20)15-17-6-3-2-4-7-17;1-2/h5,8-13,17H,2-4,6-7,14-15H2,1H3;1-2H3
InChIKeyXEWSOSLVAQEVIE-UHFFFAOYSA-N
MW401.56 g/mol
LogP5.72
Rot. Bonds4

About 5-(cyclohexylmethyl)-8-[(4-methylphenyl)methyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane

5-(cyclohexylmethyl)-8-[(4-methylphenyl)methyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane (PubChem CID 153391752) has the molecular formula C25H31N5 and a molecular weight of 401.56 g/mol. Its IUPAC name is 5-(cyclohexylmethyl)-8-[(4-methylphenyl)methyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane.

Molecular Properties

Compound Name5-(cyclohexylmethyl)-8-[(4-methylphenyl)methyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane
PubChem CID153391752
Molecular FormulaC25H31N5
Molecular Weight401.56 g/mol
Exact Mass401.26
IUPAC Name5-(cyclohexylmethyl)-8-[(4-methylphenyl)methyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane
SMILESCC.Cc1ccc(Cc2nn3c(CC4CCCCC4)nnc3c3ncccc23)cc1
InChIInChI=1S/C23H25N5.C2H6/c1-16-9-11-18(12-10-16)14-20-19-8-5-13-24-22(19)23-26-25-21(28(23)27-20)15-17-6-3-2-4-7-17;1-2/h5,8-13,17H,2-4,6-7,14-15H2,1H3;1-2H3
InChIKeyXEWSOSLVAQEVIE-UHFFFAOYSA-N
XLogP5.72
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.56
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(cyclohexylmethyl)-8-[(4-methylphenyl)methyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethyl)-8-[(4-methylphenyl)methyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane?
The IUPAC name of 5-(cyclohexylmethyl)-8-[(4-methylphenyl)methyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane (CID 153391752) is 5-(cyclohexylmethyl)-8-[(4-methylphenyl)methyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane.
What is the SMILES notation for 5-(cyclohexylmethyl)-8-[(4-methylphenyl)methyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane?
The canonical SMILES for 5-(cyclohexylmethyl)-8-[(4-methylphenyl)methyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane is CC.Cc1ccc(Cc2nn3c(CC4CCCCC4)nnc3c3ncccc23)cc1.
What is the InChIKey of 5-(cyclohexylmethyl)-8-[(4-methylphenyl)methyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane?
The InChIKey is XEWSOSLVAQEVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5.C2H6/c1-16-9-11-18(12-10-16)14-20-19-8-5-13-24-22(19)23-26-25-21(28(23)27-20)15-17-6-3-2-4-7-17;1-2/h5,8-13,17H,2-4,6-7,14-15H2,1H3;1-2H3.
What are the key properties of 5-(cyclohexylmethyl)-8-[(4-methylphenyl)methyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane?
5-(cyclohexylmethyl)-8-[(4-methylphenyl)methyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane has a molecular weight of 401.56 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylmethyl)-8-[(4-methylphenyl)methyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane is sourced from PubChem (CID 153391752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).