8-benzoyl-3-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C25H29N5O3 — CID 92620621

IUPAC8-benzoyl-3-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C(c1ccccc1)N1CCC2(CC1)NC(=O)N([C@H]1CCCN(Cc3ccncc3)C1)C2=O
InChIInChI=1S/C25H29N5O3/c31-22(20-5-2-1-3-6-20)29-15-10-25(11-16-29)23(32)30(24(33)27-25)21-7-4-14-28(18-21)17-19-8-12-26-13-9-19/h1-3,5-6,8-9,12-13,21H,4,7,10-11,14-18H2,(H,27,33)/t21-/m0/s1
InChIKeySSQMZOBEGIYUHL-NRFANRHFSA-N
MW447.54 g/mol
LogP2.27
Rot. Bonds4

About 8-benzoyl-3-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-benzoyl-3-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 92620621) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 8-benzoyl-3-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-benzoyl-3-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID92620621
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name8-benzoyl-3-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C(c1ccccc1)N1CCC2(CC1)NC(=O)N([C@H]1CCCN(Cc3ccncc3)C1)C2=O
InChIInChI=1S/C25H29N5O3/c31-22(20-5-2-1-3-6-20)29-15-10-25(11-16-29)23(32)30(24(33)27-25)21-7-4-14-28(18-21)17-19-8-12-26-13-9-19/h1-3,5-6,8-9,12-13,21H,4,7,10-11,14-18H2,(H,27,33)/t21-/m0/s1
InChIKeySSQMZOBEGIYUHL-NRFANRHFSA-N
XLogP2.27
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-benzoyl-3-[(3R)-1-benzylpiperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 129360807
8-benzoyl-3-[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 92620623
3-(1-benzoylpiperidin-3-yl)-8-benzyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110075843
8-propyl-3-[1-(pyridine-4-carbonyl)piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110084359
8-benzyl-3-[1-(pyrazine-2-carbonyl)piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110084297
8-benzoyl-3-[(3S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 126417098
3-(1-benzoylpiperidin-3-yl)-8-(2-methylpropanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110247352
8-benzoyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110084283
8-benzoyl-3-[1-(2,2-dimethylpropyl)piperidin-4-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 92620524
8-benzyl-3-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110084159
3-(1-benzoylpiperidin-4-yl)-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110084226
8-benzyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110084171

Frequently Asked Questions

What is the IUPAC name of 8-benzoyl-3-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-benzoyl-3-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 92620621) is 8-benzoyl-3-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-benzoyl-3-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-benzoyl-3-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is O=C(c1ccccc1)N1CCC2(CC1)NC(=O)N([C@H]1CCCN(Cc3ccncc3)C1)C2=O.
What is the InChIKey of 8-benzoyl-3-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is SSQMZOBEGIYUHL-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29N5O3/c31-22(20-5-2-1-3-6-20)29-15-10-25(11-16-29)23(32)30(24(33)27-25)21-7-4-14-28(18-21)17-19-8-12-26-13-9-19/h1-3,5-6,8-9,12-13,21H,4,7,10-11,14-18H2,(H,27,33)/t21-/m0/s1.
What are the key properties of 8-benzoyl-3-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-benzoyl-3-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 447.54 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzoyl-3-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 92620621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).