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

C26H31N3O — CID 58820516

IUPAC1-benzyl-8-[(1S,2S)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]dec-2-en-4-one
SMILESO=C1N=CN(Cc2ccccc2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIInChI=1S/C26H31N3O/c30-25-26(29(20-27-25)19-21-9-3-1-4-10-21)15-17-28(18-16-26)24-14-8-7-13-23(24)22-11-5-2-6-12-22/h1-6,9-12,20,23-24H,7-8,13-19H2/t23-,24-/m0/s1
InChIKeyRJOHOHGTEHXUDM-ZEQRLZLVSA-N
MW401.55 g/mol
LogP4.62
Rot. Bonds4

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

1-benzyl-8-[(1S,2S)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]dec-2-en-4-one (PubChem CID 58820516) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is 1-benzyl-8-[(1S,2S)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]dec-2-en-4-one.

Molecular Properties

Compound Name1-benzyl-8-[(1S,2S)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]dec-2-en-4-one
PubChem CID58820516
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC Name1-benzyl-8-[(1S,2S)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]dec-2-en-4-one
SMILESO=C1N=CN(Cc2ccccc2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIInChI=1S/C26H31N3O/c30-25-26(29(20-27-25)19-21-9-3-1-4-10-21)15-17-28(18-16-26)24-14-8-7-13-23(24)22-11-5-2-6-12-22/h1-6,9-12,20,23-24H,7-8,13-19H2/t23-,24-/m0/s1
InChIKeyRJOHOHGTEHXUDM-ZEQRLZLVSA-N
XLogP4.62
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8-[(1S,2S)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]dec-2-en-4-one?
The IUPAC name of 1-benzyl-8-[(1S,2S)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]dec-2-en-4-one (CID 58820516) is 1-benzyl-8-[(1S,2S)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]dec-2-en-4-one.
What is the SMILES notation for 1-benzyl-8-[(1S,2S)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]dec-2-en-4-one?
The canonical SMILES for 1-benzyl-8-[(1S,2S)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]dec-2-en-4-one is O=C1N=CN(Cc2ccccc2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2.
What is the InChIKey of 1-benzyl-8-[(1S,2S)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]dec-2-en-4-one?
The InChIKey is RJOHOHGTEHXUDM-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H31N3O/c30-25-26(29(20-27-25)19-21-9-3-1-4-10-21)15-17-28(18-16-26)24-14-8-7-13-23(24)22-11-5-2-6-12-22/h1-6,9-12,20,23-24H,7-8,13-19H2/t23-,24-/m0/s1.
What are the key properties of 1-benzyl-8-[(1S,2S)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]dec-2-en-4-one?
1-benzyl-8-[(1S,2S)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]dec-2-en-4-one has a molecular weight of 401.55 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8-[(1S,2S)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]dec-2-en-4-one is sourced from PubChem (CID 58820516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).