10-cyclohexyl-4-(4-methoxyphenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C22H25N5O — CID 20898519

IUPAC10-cyclohexyl-4-(4-methoxyphenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccc(-c2nc3c4c(C)c(C)n(C5CCCCC5)c4ncn3n2)cc1
InChIInChI=1S/C22H25N5O/c1-14-15(2)27(17-7-5-4-6-8-17)21-19(14)22-24-20(25-26(22)13-23-21)16-9-11-18(28-3)12-10-16/h9-13,17H,4-8H2,1-3H3
InChIKeyRQJVBFXJRVPFBE-UHFFFAOYSA-N
MW375.48 g/mol
LogP4.88
Rot. Bonds3

About 10-cyclohexyl-4-(4-methoxyphenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

10-cyclohexyl-4-(4-methoxyphenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 20898519) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 10-cyclohexyl-4-(4-methoxyphenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name10-cyclohexyl-4-(4-methoxyphenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID20898519
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name10-cyclohexyl-4-(4-methoxyphenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccc(-c2nc3c4c(C)c(C)n(C5CCCCC5)c4ncn3n2)cc1
InChIInChI=1S/C22H25N5O/c1-14-15(2)27(17-7-5-4-6-8-17)21-19(14)22-24-20(25-26(22)13-23-21)16-9-11-18(28-3)12-10-16/h9-13,17H,4-8H2,1-3H3
InChIKeyRQJVBFXJRVPFBE-UHFFFAOYSA-N
XLogP4.88
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-cyclohexyl-4-(4-methoxyphenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-cyclohexyl-4-(4-methoxyphenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 10-cyclohexyl-4-(4-methoxyphenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 20898519) is 10-cyclohexyl-4-(4-methoxyphenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 10-cyclohexyl-4-(4-methoxyphenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 10-cyclohexyl-4-(4-methoxyphenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is COc1ccc(-c2nc3c4c(C)c(C)n(C5CCCCC5)c4ncn3n2)cc1.
What is the InChIKey of 10-cyclohexyl-4-(4-methoxyphenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is RQJVBFXJRVPFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-14-15(2)27(17-7-5-4-6-8-17)21-19(14)22-24-20(25-26(22)13-23-21)16-9-11-18(28-3)12-10-16/h9-13,17H,4-8H2,1-3H3.
What are the key properties of 10-cyclohexyl-4-(4-methoxyphenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
10-cyclohexyl-4-(4-methoxyphenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 375.48 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-cyclohexyl-4-(4-methoxyphenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 20898519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).