1-(4-methylphenyl)-8-[(1R,2R)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one

C26H33N3O — CID 69486898

IUPAC1-(4-methylphenyl)-8-[(1R,2R)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCc1ccc(N2CNC(=O)C23CCN([C@@H]2CCCC[C@@H]2c2ccccc2)CC3)cc1
InChIInChI=1S/C26H33N3O/c1-20-11-13-22(14-12-20)29-19-27-25(30)26(29)15-17-28(18-16-26)24-10-6-5-9-23(24)21-7-3-2-4-8-21/h2-4,7-8,11-14,23-24H,5-6,9-10,15-19H2,1H3,(H,27,30)/t23-,24-/m1/s1
InChIKeyVXKZVESPFFFPCX-DNQXCXABSA-N
MW403.57 g/mol
LogP4.45
Rot. Bonds3

About 1-(4-methylphenyl)-8-[(1R,2R)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one

1-(4-methylphenyl)-8-[(1R,2R)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 69486898) has the molecular formula C26H33N3O and a molecular weight of 403.57 g/mol. Its IUPAC name is 1-(4-methylphenyl)-8-[(1R,2R)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-8-[(1R,2R)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID69486898
Molecular FormulaC26H33N3O
Molecular Weight403.57 g/mol
Exact Mass403.26
IUPAC Name1-(4-methylphenyl)-8-[(1R,2R)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCc1ccc(N2CNC(=O)C23CCN([C@@H]2CCCC[C@@H]2c2ccccc2)CC3)cc1
InChIInChI=1S/C26H33N3O/c1-20-11-13-22(14-12-20)29-19-27-25(30)26(29)15-17-28(18-16-26)24-10-6-5-9-23(24)21-7-3-2-4-8-21/h2-4,7-8,11-14,23-24H,5-6,9-10,15-19H2,1H3,(H,27,30)/t23-,24-/m1/s1
InChIKeyVXKZVESPFFFPCX-DNQXCXABSA-N
XLogP4.45
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-8-[(1R,2R)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 1-(4-methylphenyl)-8-[(1R,2R)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one (CID 69486898) is 1-(4-methylphenyl)-8-[(1R,2R)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 1-(4-methylphenyl)-8-[(1R,2R)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 1-(4-methylphenyl)-8-[(1R,2R)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one is Cc1ccc(N2CNC(=O)C23CCN([C@@H]2CCCC[C@@H]2c2ccccc2)CC3)cc1.
What is the InChIKey of 1-(4-methylphenyl)-8-[(1R,2R)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is VXKZVESPFFFPCX-DNQXCXABSA-N. The full InChI is InChI=1S/C26H33N3O/c1-20-11-13-22(14-12-20)29-19-27-25(30)26(29)15-17-28(18-16-26)24-10-6-5-9-23(24)21-7-3-2-4-8-21/h2-4,7-8,11-14,23-24H,5-6,9-10,15-19H2,1H3,(H,27,30)/t23-,24-/m1/s1.
What are the key properties of 1-(4-methylphenyl)-8-[(1R,2R)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one?
1-(4-methylphenyl)-8-[(1R,2R)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 403.57 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-8-[(1R,2R)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 69486898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).