8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C31H38N4O2 — CID 26137020

IUPAC8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC1(C)[C@H]2CC=C(CN3CCC4(CC3)C(=O)N(Cc3ccccn3)C(=O)N4CCc3ccccc3)[C@@H]1C2
InChIInChI=1S/C31H38N4O2/c1-30(2)25-12-11-24(27(30)20-25)21-33-18-14-31(15-19-33)28(36)34(22-26-10-6-7-16-32-26)29(37)35(31)17-13-23-8-4-3-5-9-23/h3-11,16,25,27H,12-15,17-22H2,1-2H3/t25-,27-/m0/s1
InChIKeyHDAJVULVPNEZHD-BDYUSTAISA-N
MW498.67 g/mol
LogP4.92
Rot. Bonds7

About 8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26137020) has the molecular formula C31H38N4O2 and a molecular weight of 498.67 g/mol. Its IUPAC name is 8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID26137020
Molecular FormulaC31H38N4O2
Molecular Weight498.67 g/mol
Exact Mass498.30
IUPAC Name8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC1(C)[C@H]2CC=C(CN3CCC4(CC3)C(=O)N(Cc3ccccn3)C(=O)N4CCc3ccccc3)[C@@H]1C2
InChIInChI=1S/C31H38N4O2/c1-30(2)25-12-11-24(27(30)20-25)21-33-18-14-31(15-19-33)28(36)34(22-26-10-6-7-16-32-26)29(37)35(31)17-13-23-8-4-3-5-9-23/h3-11,16,25,27H,12-15,17-22H2,1-2H3/t25-,27-/m0/s1
InChIKeyHDAJVULVPNEZHD-BDYUSTAISA-N
XLogP4.92
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-8-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26138737
8-[(2R)-1-hydroxypropan-2-yl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26214497
8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-methylpropyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26215055
8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-methyl-3-(3-pyridin-4-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26214852
1-(3-methylbutyl)-8-(pyridin-2-ylmethyl)-3-(3-pyridin-4-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26140687
1-benzyl-8-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26140755
1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26144977
1-benzyl-8-[(2R)-2-phenylpropyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26139079
1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26219741
8-[(4-hydroxyphenyl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26225397
8-[(4-hydroxyphenyl)methyl]-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26213795

Frequently Asked Questions

What is the IUPAC name of 8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26137020) is 8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CC1(C)[C@H]2CC=C(CN3CCC4(CC3)C(=O)N(Cc3ccccn3)C(=O)N4CCc3ccccc3)[C@@H]1C2.
What is the InChIKey of 8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is HDAJVULVPNEZHD-BDYUSTAISA-N. The full InChI is InChI=1S/C31H38N4O2/c1-30(2)25-12-11-24(27(30)20-25)21-33-18-14-31(15-19-33)28(36)34(22-26-10-6-7-16-32-26)29(37)35(31)17-13-23-8-4-3-5-9-23/h3-11,16,25,27H,12-15,17-22H2,1-2H3/t25-,27-/m0/s1.
What are the key properties of 8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 498.67 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26137020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).