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

C27H29N5O2 — CID 26219741

IUPAC1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1N(Cc2cccnc2)C(=O)C2(CCN(Cc3ccncc3)CC2)N1CCc1ccccc1
InChIInChI=1S/C27H29N5O2/c33-25-27(11-17-30(18-12-27)20-23-8-14-28-15-9-23)32(16-10-22-5-2-1-3-6-22)26(34)31(25)21-24-7-4-13-29-19-24/h1-9,13-15,19H,10-12,16-18,20-21H2
InChIKeyXLALHPASJQZZIJ-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.52
Rot. Bonds7

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

1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26219741) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID26219741
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1N(Cc2cccnc2)C(=O)C2(CCN(Cc3ccncc3)CC2)N1CCc1ccccc1
InChIInChI=1S/C27H29N5O2/c33-25-27(11-17-30(18-12-27)20-23-8-14-28-15-9-23)32(16-10-22-5-2-1-3-6-22)26(34)31(25)21-24-7-4-13-29-19-24/h1-9,13-15,19H,10-12,16-18,20-21H2
InChIKeyXLALHPASJQZZIJ-UHFFFAOYSA-N
XLogP3.52
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
8-benzyl-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26140834
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-[(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
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-methyl-3-(2-phenylethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26234591
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
1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26215638
1-(2-methoxyethyl)-8-(2-methylpropyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26141284
1-ethyl-3-(naphthalen-1-ylmethyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26138079

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26219741) is 1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is O=C1N(Cc2cccnc2)C(=O)C2(CCN(Cc3ccncc3)CC2)N1CCc1ccccc1.
What is the InChIKey of 1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is XLALHPASJQZZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c33-25-27(11-17-30(18-12-27)20-23-8-14-28-15-9-23)32(16-10-22-5-2-1-3-6-22)26(34)31(25)21-24-7-4-13-29-19-24/h1-9,13-15,19H,10-12,16-18,20-21H2.
What are the key properties of 1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 455.56 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26219741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).