3-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

C23H36N4O3+2 — CID 9320266

IUPAC3-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCOc1ccc(C)cc1C[NH+]1CC[NH+](CN2C(=O)NC3(CCC(C)CC3)C2=O)CC1
InChIInChI=1S/C23H34N4O3/c1-17-6-8-23(9-7-17)21(28)27(22(29)24-23)16-26-12-10-25(11-13-26)15-19-14-18(2)4-5-20(19)30-3/h4-5,14,17H,6-13,15-16H2,1-3H3,(H,24,29)/p+2
InChIKeyGKYCTGCYCVBKLI-UHFFFAOYSA-P
MW416.57 g/mol
LogP-0.25
Rot. Bonds5

About 3-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

3-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 9320266) has the molecular formula C23H36N4O3+2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 3-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID9320266
Molecular FormulaC23H36N4O3+2
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Name3-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCOc1ccc(C)cc1C[NH+]1CC[NH+](CN2C(=O)NC3(CCC(C)CC3)C2=O)CC1
InChIInChI=1S/C23H34N4O3/c1-17-6-8-23(9-7-17)21(28)27(22(29)24-23)16-26-12-10-25(11-13-26)15-19-14-18(2)4-5-20(19)30-3/h4-5,14,17H,6-13,15-16H2,1-3H3,(H,24,29)/p+2
InChIKeyGKYCTGCYCVBKLI-UHFFFAOYSA-P
XLogP-0.25
TPSA67.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S,6R)-3-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9320247
(3aS,7aS)-2-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9320305
(3aR,7aR)-2-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9320320
3-[(2,5-dimethoxyphenyl)methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9401459
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-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7911185
1-[(2-methoxy-5-methylphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 9442824
3-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9332388
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-[[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 11920976
3-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 8000634
1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium
CID 9037095

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 9320266) is 3-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is COc1ccc(C)cc1C[NH+]1CC[NH+](CN2C(=O)NC3(CCC(C)CC3)C2=O)CC1.
What is the InChIKey of 3-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is GKYCTGCYCVBKLI-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H34N4O3/c1-17-6-8-23(9-7-17)21(28)27(22(29)24-23)16-26-12-10-25(11-13-26)15-19-14-18(2)4-5-20(19)30-3/h4-5,14,17H,6-13,15-16H2,1-3H3,(H,24,29)/p+2.
What are the key properties of 3-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 416.57 g/mol, XLogP of -0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 9320266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).