3-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

C17H30N3O2+ — CID 8000634

IUPAC3-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC1CCC2(CC1)NC(=O)N(C[NH+]1[C@H](C)CCC[C@@H]1C)C2=O
InChIInChI=1S/C17H29N3O2/c1-12-7-9-17(10-8-12)15(21)20(16(22)18-17)11-19-13(2)5-4-6-14(19)3/h12-14H,4-11H2,1-3H3,(H,18,22)/p+1/t12?,13-,14+,17?
InChIKeyFANBLNSUURMZTO-GCGBMVOASA-O
MW308.45 g/mol
LogP1.29
Rot. Bonds2

About 3-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

3-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 8000634) has the molecular formula C17H30N3O2+ and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID8000634
Molecular FormulaC17H30N3O2+
Molecular Weight308.45 g/mol
Exact Mass308.23
IUPAC Name3-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC1CCC2(CC1)NC(=O)N(C[NH+]1[C@H](C)CCC[C@@H]1C)C2=O
InChIInChI=1S/C17H29N3O2/c1-12-7-9-17(10-8-12)15(21)20(16(22)18-17)11-19-13(2)5-4-6-14(19)3/h12-14H,4-11H2,1-3H3,(H,18,22)/p+1/t12?,13-,14+,17?
InChIKeyFANBLNSUURMZTO-GCGBMVOASA-O
XLogP1.29
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 11920976
3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7911185
3-ethyl-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 60642768
3-(cyclohexylmethyl)-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7170081
2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetaldehyde
CID 62025356
3-(3-hydroxypropyl)-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 43509771
8-methyl-3-(oxolan-2-ylmethyl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 4825972
8-methyl-3-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9321197
3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7911122
3-[(2,2-dichlorocyclopropyl)methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 4884645
3-[[1-(bromomethyl)cyclopropyl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 65008305
3-[2-(azocan-1-yl)-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 41294447

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 8000634) is 3-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is CC1CCC2(CC1)NC(=O)N(C[NH+]1[C@H](C)CCC[C@@H]1C)C2=O.
What is the InChIKey of 3-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is FANBLNSUURMZTO-GCGBMVOASA-O. The full InChI is InChI=1S/C17H29N3O2/c1-12-7-9-17(10-8-12)15(21)20(16(22)18-17)11-19-13(2)5-4-6-14(19)3/h12-14H,4-11H2,1-3H3,(H,18,22)/p+1/t12?,13-,14+,17?.
What are the key properties of 3-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 308.45 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 8000634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).