2-cyclohexylimino-3,5,19-triazatetracyclo[17.2.2.214,17.01,5]pentacosa-14,16,24-trien-4-one

C28H42N4O — CID 135871008

IUPAC2-cyclohexylimino-3,5,19-triazatetracyclo[17.2.2.214,17.01,5]pentacosa-14,16,24-trien-4-one
SMILESO=C1N/C(=N\C2CCCCC2)C23CCN(CC2)Cc2ccc(cc2)CCCCCCCCN13
InChIInChI=1S/C28H42N4O/c33-27-30-26(29-25-11-7-5-8-12-25)28-17-20-31(21-18-28)22-24-15-13-23(14-16-24)10-6-3-1-2-4-9-19-32(27)28/h13-16,25H,1-12,17-22H2,(H,29,30,33)
InChIKeyQUCKMGALAYJSCA-UHFFFAOYSA-N
MW450.67 g/mol
LogP5.67
Rot. Bonds1

About 2-cyclohexylimino-3,5,19-triazatetracyclo[17.2.2.214,17.01,5]pentacosa-14,16,24-trien-4-one

2-cyclohexylimino-3,5,19-triazatetracyclo[17.2.2.214,17.01,5]pentacosa-14,16,24-trien-4-one (PubChem CID 135871008) has the molecular formula C28H42N4O and a molecular weight of 450.67 g/mol. Its IUPAC name is 2-cyclohexylimino-3,5,19-triazatetracyclo[17.2.2.214,17.01,5]pentacosa-14,16,24-trien-4-one.

Molecular Properties

Compound Name2-cyclohexylimino-3,5,19-triazatetracyclo[17.2.2.214,17.01,5]pentacosa-14,16,24-trien-4-one
PubChem CID135871008
Molecular FormulaC28H42N4O
Molecular Weight450.67 g/mol
Exact Mass450.34
IUPAC Name2-cyclohexylimino-3,5,19-triazatetracyclo[17.2.2.214,17.01,5]pentacosa-14,16,24-trien-4-one
SMILESO=C1N/C(=N\C2CCCCC2)C23CCN(CC2)Cc2ccc(cc2)CCCCCCCCN13
InChIInChI=1S/C28H42N4O/c33-27-30-26(29-25-11-7-5-8-12-25)28-17-20-31(21-18-28)22-24-15-13-23(14-16-24)10-6-3-1-2-4-9-19-32(27)28/h13-16,25H,1-12,17-22H2,(H,29,30,33)
InChIKeyQUCKMGALAYJSCA-UHFFFAOYSA-N
XLogP5.67
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.67
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylimino-3,5,19-triazatetracyclo[17.2.2.214,17.01,5]pentacosa-14,16,24-trien-4-one?
The IUPAC name of 2-cyclohexylimino-3,5,19-triazatetracyclo[17.2.2.214,17.01,5]pentacosa-14,16,24-trien-4-one (CID 135871008) is 2-cyclohexylimino-3,5,19-triazatetracyclo[17.2.2.214,17.01,5]pentacosa-14,16,24-trien-4-one.
What is the SMILES notation for 2-cyclohexylimino-3,5,19-triazatetracyclo[17.2.2.214,17.01,5]pentacosa-14,16,24-trien-4-one?
The canonical SMILES for 2-cyclohexylimino-3,5,19-triazatetracyclo[17.2.2.214,17.01,5]pentacosa-14,16,24-trien-4-one is O=C1N/C(=N\C2CCCCC2)C23CCN(CC2)Cc2ccc(cc2)CCCCCCCCN13.
What is the InChIKey of 2-cyclohexylimino-3,5,19-triazatetracyclo[17.2.2.214,17.01,5]pentacosa-14,16,24-trien-4-one?
The InChIKey is QUCKMGALAYJSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O/c33-27-30-26(29-25-11-7-5-8-12-25)28-17-20-31(21-18-28)22-24-15-13-23(14-16-24)10-6-3-1-2-4-9-19-32(27)28/h13-16,25H,1-12,17-22H2,(H,29,30,33).
What are the key properties of 2-cyclohexylimino-3,5,19-triazatetracyclo[17.2.2.214,17.01,5]pentacosa-14,16,24-trien-4-one?
2-cyclohexylimino-3,5,19-triazatetracyclo[17.2.2.214,17.01,5]pentacosa-14,16,24-trien-4-one has a molecular weight of 450.67 g/mol, XLogP of 5.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylimino-3,5,19-triazatetracyclo[17.2.2.214,17.01,5]pentacosa-14,16,24-trien-4-one is sourced from PubChem (CID 135871008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).