1-(2-cyclohexylethyl)-8-(2-phenylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one

C27H39N3O — CID 18441777

IUPAC1-(2-cyclohexylethyl)-8-(2-phenylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one
SMILESO=C1N=CN(CCC2CCCCC2)C12CCN(C1CCCCC1c1ccccc1)CC2
InChIInChI=1S/C27H39N3O/c31-26-27(30(21-28-26)18-15-22-9-3-1-4-10-22)16-19-29(20-17-27)25-14-8-7-13-24(25)23-11-5-2-6-12-23/h2,5-6,11-12,21-22,24-25H,1,3-4,7-10,13-20H2
InChIKeyZGYXELMZAFWHIZ-UHFFFAOYSA-N
MW421.63 g/mol
LogP5.39
Rot. Bonds5

About 1-(2-cyclohexylethyl)-8-(2-phenylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one

1-(2-cyclohexylethyl)-8-(2-phenylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one (PubChem CID 18441777) has the molecular formula C27H39N3O and a molecular weight of 421.63 g/mol. Its IUPAC name is 1-(2-cyclohexylethyl)-8-(2-phenylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one.

Molecular Properties

Compound Name1-(2-cyclohexylethyl)-8-(2-phenylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one
PubChem CID18441777
Molecular FormulaC27H39N3O
Molecular Weight421.63 g/mol
Exact Mass421.31
IUPAC Name1-(2-cyclohexylethyl)-8-(2-phenylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one
SMILESO=C1N=CN(CCC2CCCCC2)C12CCN(C1CCCCC1c1ccccc1)CC2
InChIInChI=1S/C27H39N3O/c31-26-27(30(21-28-26)18-15-22-9-3-1-4-10-22)16-19-29(20-17-27)25-14-8-7-13-24(25)23-11-5-2-6-12-23/h2,5-6,11-12,21-22,24-25H,1,3-4,7-10,13-20H2
InChIKeyZGYXELMZAFWHIZ-UHFFFAOYSA-N
XLogP5.39
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylethyl)-8-(2-phenylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one?
The IUPAC name of 1-(2-cyclohexylethyl)-8-(2-phenylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one (CID 18441777) is 1-(2-cyclohexylethyl)-8-(2-phenylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one.
What is the SMILES notation for 1-(2-cyclohexylethyl)-8-(2-phenylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one?
The canonical SMILES for 1-(2-cyclohexylethyl)-8-(2-phenylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one is O=C1N=CN(CCC2CCCCC2)C12CCN(C1CCCCC1c1ccccc1)CC2.
What is the InChIKey of 1-(2-cyclohexylethyl)-8-(2-phenylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one?
The InChIKey is ZGYXELMZAFWHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O/c31-26-27(30(21-28-26)18-15-22-9-3-1-4-10-22)16-19-29(20-17-27)25-14-8-7-13-24(25)23-11-5-2-6-12-23/h2,5-6,11-12,21-22,24-25H,1,3-4,7-10,13-20H2.
What are the key properties of 1-(2-cyclohexylethyl)-8-(2-phenylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one?
1-(2-cyclohexylethyl)-8-(2-phenylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one has a molecular weight of 421.63 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylethyl)-8-(2-phenylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one is sourced from PubChem (CID 18441777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).