2-cyclohexylimino-3,5,14-triazatetracyclo[12.2.2.26,9.01,5]icosa-6(20),7,9(19)-trien-4-one

C23H32N4O — CID 135871019

IUPAC2-cyclohexylimino-3,5,14-triazatetracyclo[12.2.2.26,9.01,5]icosa-6(20),7,9(19)-trien-4-one
SMILESO=C1N/C(=N\C2CCCCC2)C23CCN(CCCCc4ccc(cc4)N12)CC3
InChIInChI=1S/C23H32N4O/c28-22-25-21(24-19-7-2-1-3-8-19)23-13-16-26(17-14-23)15-5-4-6-18-9-11-20(12-10-18)27(22)23/h9-12,19H,1-8,13-17H2,(H,24,25,28)
InChIKeyRZURVMFQIZPUEZ-UHFFFAOYSA-N
MW380.54 g/mol
LogP4.12
Rot. Bonds1

About 2-cyclohexylimino-3,5,14-triazatetracyclo[12.2.2.26,9.01,5]icosa-6(20),7,9(19)-trien-4-one

2-cyclohexylimino-3,5,14-triazatetracyclo[12.2.2.26,9.01,5]icosa-6(20),7,9(19)-trien-4-one (PubChem CID 135871019) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is 2-cyclohexylimino-3,5,14-triazatetracyclo[12.2.2.26,9.01,5]icosa-6(20),7,9(19)-trien-4-one.

Molecular Properties

Compound Name2-cyclohexylimino-3,5,14-triazatetracyclo[12.2.2.26,9.01,5]icosa-6(20),7,9(19)-trien-4-one
PubChem CID135871019
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name2-cyclohexylimino-3,5,14-triazatetracyclo[12.2.2.26,9.01,5]icosa-6(20),7,9(19)-trien-4-one
SMILESO=C1N/C(=N\C2CCCCC2)C23CCN(CCCCc4ccc(cc4)N12)CC3
InChIInChI=1S/C23H32N4O/c28-22-25-21(24-19-7-2-1-3-8-19)23-13-16-26(17-14-23)15-5-4-6-18-9-11-20(12-10-18)27(22)23/h9-12,19H,1-8,13-17H2,(H,24,25,28)
InChIKeyRZURVMFQIZPUEZ-UHFFFAOYSA-N
XLogP4.12
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(Cyclohexylamino)-1-(3-fluorophenyl)-8-{[3-(2-methylphenyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 135875808
1-(3,4-dihydro-2H-pyrrol-5-yl)-1-(4-methylphenyl)-3-phenylurea
CID 1594702
N-{4-[8-benzyl-4-(cyclohexylamino)-2-oxo-1,3,8-triazaspiro[4.5]dec-3-en-1-yl]phenyl}acetamide
CID 135875804
N-(4-{[4-(Cyclohexylamino)-1-(3-Fluorophenyl)-2-Oxo-1,3,8-Triazaspiro[4.5]dec-3-En-8-Yl]methyl}phenyl)acetamide
CID 135875806
4-(Cyclohexylamino)-1-(3-fluorophenyl)-8-[(3-phenylphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 135875807
N-{4-[(4-ethyl-1-piperazinyl)methyl]phenyl}-N'-phenylurea
CID 5307426
8-Benzyl-4-(cyclohexylamino)-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 135492826
8-Benzyl-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 135875803
4-(Cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 135875805
1-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[8-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]octyl]urea
CID 416034
1,3-Bis[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea;hydrochloride
CID 44531005
1,3-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;hydrochloride
CID 44531014

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylimino-3,5,14-triazatetracyclo[12.2.2.26,9.01,5]icosa-6(20),7,9(19)-trien-4-one?
The IUPAC name of 2-cyclohexylimino-3,5,14-triazatetracyclo[12.2.2.26,9.01,5]icosa-6(20),7,9(19)-trien-4-one (CID 135871019) is 2-cyclohexylimino-3,5,14-triazatetracyclo[12.2.2.26,9.01,5]icosa-6(20),7,9(19)-trien-4-one.
What is the SMILES notation for 2-cyclohexylimino-3,5,14-triazatetracyclo[12.2.2.26,9.01,5]icosa-6(20),7,9(19)-trien-4-one?
The canonical SMILES for 2-cyclohexylimino-3,5,14-triazatetracyclo[12.2.2.26,9.01,5]icosa-6(20),7,9(19)-trien-4-one is O=C1N/C(=N\C2CCCCC2)C23CCN(CCCCc4ccc(cc4)N12)CC3.
What is the InChIKey of 2-cyclohexylimino-3,5,14-triazatetracyclo[12.2.2.26,9.01,5]icosa-6(20),7,9(19)-trien-4-one?
The InChIKey is RZURVMFQIZPUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O/c28-22-25-21(24-19-7-2-1-3-8-19)23-13-16-26(17-14-23)15-5-4-6-18-9-11-20(12-10-18)27(22)23/h9-12,19H,1-8,13-17H2,(H,24,25,28).
What are the key properties of 2-cyclohexylimino-3,5,14-triazatetracyclo[12.2.2.26,9.01,5]icosa-6(20),7,9(19)-trien-4-one?
2-cyclohexylimino-3,5,14-triazatetracyclo[12.2.2.26,9.01,5]icosa-6(20),7,9(19)-trien-4-one has a molecular weight of 380.54 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylimino-3,5,14-triazatetracyclo[12.2.2.26,9.01,5]icosa-6(20),7,9(19)-trien-4-one is sourced from PubChem (CID 135871019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).