8-[(E)-2-methylbut-2-enyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C26H32N4O2 — CID 26141913

IUPAC8-[(E)-2-methylbut-2-enyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESC/C=C(\C)CN1CCC2(CC1)C(=O)N(Cc1cccnc1)C(=O)N2CCc1ccccc1
InChIInChI=1S/C26H32N4O2/c1-3-21(2)19-28-16-12-26(13-17-28)24(31)29(20-23-10-7-14-27-18-23)25(32)30(26)15-11-22-8-5-4-6-9-22/h3-10,14,18H,11-13,15-17,19-20H2,1-2H3/b21-3+
InChIKeyICLXHDHHNKUFOQ-WSVFEZOKSA-N
MW432.57 g/mol
LogP3.89
Rot. Bonds7

About 8-[(E)-2-methylbut-2-enyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[(E)-2-methylbut-2-enyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26141913) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 8-[(E)-2-methylbut-2-enyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[(E)-2-methylbut-2-enyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID26141913
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name8-[(E)-2-methylbut-2-enyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESC/C=C(\C)CN1CCC2(CC1)C(=O)N(Cc1cccnc1)C(=O)N2CCc1ccccc1
InChIInChI=1S/C26H32N4O2/c1-3-21(2)19-28-16-12-26(13-17-28)24(31)29(20-23-10-7-14-27-18-23)25(32)30(26)15-11-22-8-5-4-6-9-22/h3-10,14,18H,11-13,15-17,19-20H2,1-2H3/b21-3+
InChIKeyICLXHDHHNKUFOQ-WSVFEZOKSA-N
XLogP3.89
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.89
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

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
8-[(2-hydroxyphenyl)methyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26143799
1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26219741
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-[(2,5-difluorophenyl)methyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26135056
8-benzyl-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26140834
1-methyl-3-(2-phenylethyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26147707
3-benzyl-1-(2-phenylethyl)-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26142104
1-(2-methoxyethyl)-8-(2-methylpropyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26141284
1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26215638
8-[(2S)-1-hydroxypropan-2-yl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26220241
1-(2-methoxyethyl)-8-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26146893

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-methylbut-2-enyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 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) is 8-[(E)-2-methylbut-2-enyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[(E)-2-methylbut-2-enyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[(E)-2-methylbut-2-enyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is C/C=C(\C)CN1CCC2(CC1)C(=O)N(Cc1cccnc1)C(=O)N2CCc1ccccc1.
What is the InChIKey of 8-[(E)-2-methylbut-2-enyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is ICLXHDHHNKUFOQ-WSVFEZOKSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-3-21(2)19-28-16-12-26(13-17-28)24(31)29(20-23-10-7-14-27-18-23)25(32)30(26)15-11-22-8-5-4-6-9-22/h3-10,14,18H,11-13,15-17,19-20H2,1-2H3/b21-3+.
What are the key properties of 8-[(E)-2-methylbut-2-enyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[(E)-2-methylbut-2-enyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 432.57 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-methylbut-2-enyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26141913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).