(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

C23H36N4O3+2 — CID 9320247

IUPAC(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
SMILESCOc1ccc(C)cc1C[NH+]1CC[NH+](CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)CC1
InChIInChI=1S/C23H34N4O3/c1-17-7-8-20(30-3)19(14-17)15-25-10-12-26(13-11-25)16-27-21(28)23(24-22(27)29)9-5-4-6-18(23)2/h7-8,14,18H,4-6,9-13,15-16H2,1-3H3,(H,24,29)/p+2/t18-,23+/m1/s1
InChIKeyXRTJJMKVBVWQBW-JPYJTQIMSA-P
MW416.57 g/mol
LogP-0.25
Rot. Bonds5

About (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

(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 (PubChem CID 9320247) has the molecular formula C23H36N4O3+2 and a molecular weight of 416.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID9320247
Molecular FormulaC23H36N4O3+2
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Name(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
SMILESCOc1ccc(C)cc1C[NH+]1CC[NH+](CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)CC1
InChIInChI=1S/C23H34N4O3/c1-17-7-8-20(30-3)19(14-17)15-25-10-12-26(13-11-25)16-27-21(28)23(24-22(27)29)9-5-4-6-18(23)2/h7-8,14,18H,4-6,9-13,15-16H2,1-3H3,(H,24,29)/p+2/t18-,23+/m1/s1
InChIKeyXRTJJMKVBVWQBW-JPYJTQIMSA-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'}

Analyze (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 with MolForge

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Related Compounds

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
(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
(5R,6S)-3-[(2,5-dimethoxyphenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 8572012
(5S,6S)-3-[(2,5-dimethoxyphenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 8572009
(5S,6R)-3-[(2,5-dimethylphenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7181629
(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
(5S,6R)-3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 51673256
(2,5-dimethylphenyl)methyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469843
(5S,6S)-3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7181524
(5R,6S)-6-methyl-3-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9450650
(5R,6S)-3-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 51924278
(5S,6S)-3-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 11938004

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C)cc1C[NH+]1CC[NH+](CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)CC1.
What is the InChIKey of (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?
The InChIKey is XRTJJMKVBVWQBW-JPYJTQIMSA-P. The full InChI is InChI=1S/C23H34N4O3/c1-17-7-8-20(30-3)19(14-17)15-25-10-12-26(13-11-25)16-27-21(28)23(24-22(27)29)9-5-4-6-18(23)2/h7-8,14,18H,4-6,9-13,15-16H2,1-3H3,(H,24,29)/p+2/t18-,23+/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 9320247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).