3-benzyl-8-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C29H35N3O2 — CID 26134019

IUPAC3-benzyl-8-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1N(Cc2ccccc2)C(=O)C2(CCN(C[C@H]3CC=CCC3)CC2)N1CCc1ccccc1
InChIInChI=1S/C29H35N3O2/c33-27-29(17-20-30(21-18-29)22-25-12-6-2-7-13-25)32(19-16-24-10-4-1-5-11-24)28(34)31(27)23-26-14-8-3-9-15-26/h1-6,8-11,14-15,25H,7,12-13,16-23H2/t25-/m0/s1
InChIKeyLLXNUYKTWBPVAN-VWLOTQADSA-N
MW457.62 g/mol
LogP4.88
Rot. Bonds7

About 3-benzyl-8-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-benzyl-8-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26134019) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 3-benzyl-8-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-benzyl-8-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID26134019
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC Name3-benzyl-8-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1N(Cc2ccccc2)C(=O)C2(CCN(C[C@H]3CC=CCC3)CC2)N1CCc1ccccc1
InChIInChI=1S/C29H35N3O2/c33-27-29(17-20-30(21-18-29)22-25-12-6-2-7-13-25)32(19-16-24-10-4-1-5-11-24)28(34)31(27)23-26-14-8-3-9-15-26/h1-6,8-11,14-15,25H,7,12-13,16-23H2/t25-/m0/s1
InChIKeyLLXNUYKTWBPVAN-VWLOTQADSA-N
XLogP4.88
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-1-(2-phenylethyl)-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26142104
1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26219741
3-benzyl-1-(3-methoxypropyl)-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26213764
8-[(2-hydroxyphenyl)methyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26143799
8-[(E)-2-methylbut-2-enyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26141913
3-(cyclohexylmethyl)-8-(5-hydroxypentyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 23109373
3-benzyl-8-[(3-hydroxy-4-methoxyphenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26138148
1-(2-phenylethyl)-8-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26221571
8-(3-methylbutyl)-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 23109321
8-[(E)-2-methyl-3-phenylprop-2-enyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26145667
3-(cyclohexylmethyl)-8-(3-phenylpropyl)-1-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 23109454
8-[(2,5-difluorophenyl)methyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26135056

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-benzyl-8-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26134019) is 3-benzyl-8-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-benzyl-8-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-benzyl-8-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is O=C1N(Cc2ccccc2)C(=O)C2(CCN(C[C@H]3CC=CCC3)CC2)N1CCc1ccccc1.
What is the InChIKey of 3-benzyl-8-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is LLXNUYKTWBPVAN-VWLOTQADSA-N. The full InChI is InChI=1S/C29H35N3O2/c33-27-29(17-20-30(21-18-29)22-25-12-6-2-7-13-25)32(19-16-24-10-4-1-5-11-24)28(34)31(27)23-26-14-8-3-9-15-26/h1-6,8-11,14-15,25H,7,12-13,16-23H2/t25-/m0/s1.
What are the key properties of 3-benzyl-8-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-benzyl-8-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 457.62 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26134019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).