3-cyclohexyl-4-[(4-methoxyphenyl)methyl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

C23H25N3O — CID 156786336

IUPAC3-cyclohexyl-4-[(4-methoxyphenyl)methyl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCOc1ccc(Cc2cc3cnc4[nH]ccc4c3n2C2CCCCC2)cc1
InChIInChI=1S/C23H25N3O/c1-27-20-9-7-16(8-10-20)13-19-14-17-15-25-23-21(11-12-24-23)22(17)26(19)18-5-3-2-4-6-18/h7-12,14-15,18H,2-6,13H2,1H3,(H,24,25)
InChIKeyPPNUALNSZLOCQR-UHFFFAOYSA-N
MW359.47 g/mol
LogP5.62
Rot. Bonds4

About 3-cyclohexyl-4-[(4-methoxyphenyl)methyl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

3-cyclohexyl-4-[(4-methoxyphenyl)methyl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (PubChem CID 156786336) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is 3-cyclohexyl-4-[(4-methoxyphenyl)methyl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.

Molecular Properties

Compound Name3-cyclohexyl-4-[(4-methoxyphenyl)methyl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
PubChem CID156786336
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name3-cyclohexyl-4-[(4-methoxyphenyl)methyl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCOc1ccc(Cc2cc3cnc4[nH]ccc4c3n2C2CCCCC2)cc1
InChIInChI=1S/C23H25N3O/c1-27-20-9-7-16(8-10-20)13-19-14-17-15-25-23-21(11-12-24-23)22(17)26(19)18-5-3-2-4-6-18/h7-12,14-15,18H,2-6,13H2,1H3,(H,24,25)
InChIKeyPPNUALNSZLOCQR-UHFFFAOYSA-N
XLogP5.62
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-[(4-methoxyphenyl)methyl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The IUPAC name of 3-cyclohexyl-4-[(4-methoxyphenyl)methyl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (CID 156786336) is 3-cyclohexyl-4-[(4-methoxyphenyl)methyl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.
What is the SMILES notation for 3-cyclohexyl-4-[(4-methoxyphenyl)methyl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The canonical SMILES for 3-cyclohexyl-4-[(4-methoxyphenyl)methyl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is COc1ccc(Cc2cc3cnc4[nH]ccc4c3n2C2CCCCC2)cc1.
What is the InChIKey of 3-cyclohexyl-4-[(4-methoxyphenyl)methyl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The InChIKey is PPNUALNSZLOCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O/c1-27-20-9-7-16(8-10-20)13-19-14-17-15-25-23-21(11-12-24-23)22(17)26(19)18-5-3-2-4-6-18/h7-12,14-15,18H,2-6,13H2,1H3,(H,24,25).
What are the key properties of 3-cyclohexyl-4-[(4-methoxyphenyl)methyl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
3-cyclohexyl-4-[(4-methoxyphenyl)methyl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene has a molecular weight of 359.47 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-[(4-methoxyphenyl)methyl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is sourced from PubChem (CID 156786336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).