3-[[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C22H32N3O3+ — CID 9460325

IUPAC3-[[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCOc1ccc([C@H]2CCCCC[NH+]2CN2C(=O)NC3(CCCCC3)C2=O)cc1
InChIInChI=1S/C22H31N3O3/c1-28-18-11-9-17(10-12-18)19-8-4-2-7-15-24(19)16-25-20(26)22(23-21(25)27)13-5-3-6-14-22/h9-12,19H,2-8,13-16H2,1H3,(H,23,27)/p+1/t19-/m1/s1
InChIKeyQBJWZVKDMFOPFJ-LJQANCHMSA-O
MW386.52 g/mol
LogP2.41
Rot. Bonds4

About 3-[[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

3-[[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 9460325) has the molecular formula C22H32N3O3+ and a molecular weight of 386.52 g/mol. Its IUPAC name is 3-[[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID9460325
Molecular FormulaC22H32N3O3+
Molecular Weight386.52 g/mol
Exact Mass386.24
IUPAC Name3-[[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCOc1ccc([C@H]2CCCCC[NH+]2CN2C(=O)NC3(CCCCC3)C2=O)cc1
InChIInChI=1S/C22H31N3O3/c1-28-18-11-9-17(10-12-18)19-8-4-2-7-15-24(19)16-25-20(26)22(23-21(25)27)13-5-3-6-14-22/h9-12,19H,2-8,13-16H2,1H3,(H,23,27)/p+1/t19-/m1/s1
InChIKeyQBJWZVKDMFOPFJ-LJQANCHMSA-O
XLogP2.41
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9285285
3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9285479
3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 130201562
3-[[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one
CID 9460342
3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9330364
(5S,9S)-3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 11944302
3-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9171329
3-[3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 9462521
3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7911185
1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-(4-methoxyphenyl)imidazolidine-2,4,5-trione
CID 9324892
(5S)-3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 11938559
6-amino-5-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 11944257

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 9460325) is 3-[[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is COc1ccc([C@H]2CCCCC[NH+]2CN2C(=O)NC3(CCCCC3)C2=O)cc1.
What is the InChIKey of 3-[[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is QBJWZVKDMFOPFJ-LJQANCHMSA-O. The full InChI is InChI=1S/C22H31N3O3/c1-28-18-11-9-17(10-12-18)19-8-4-2-7-15-24(19)16-25-20(26)22(23-21(25)27)13-5-3-6-14-22/h9-12,19H,2-8,13-16H2,1H3,(H,23,27)/p+1/t19-/m1/s1.
What are the key properties of 3-[[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 386.52 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 9460325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).