(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

C23H34N4O2+2 — CID 9450650

IUPAC(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
SMILESC[C@H]1CCCC[C@@]12NC(=O)N(C[NH+]1CC[NH+](C/C=C/c3ccccc3)CC1)C2=O
InChIInChI=1S/C23H32N4O2/c1-19-8-5-6-12-23(19)21(28)27(22(29)24-23)18-26-16-14-25(15-17-26)13-7-11-20-9-3-2-4-10-20/h2-4,7,9-11,19H,5-6,8,12-18H2,1H3,(H,24,29)/p+2/b11-7+/t19-,23+/m0/s1
InChIKeyWJFYWKBCMAEBKR-LUIPUJLWSA-P
MW398.55 g/mol
LogP-0.06
Rot. Bonds5

About (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

(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 (PubChem CID 9450650) has the molecular formula C23H34N4O2+2 and a molecular weight of 398.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID9450650
Molecular FormulaC23H34N4O2+2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name(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
SMILESC[C@H]1CCCC[C@@]12NC(=O)N(C[NH+]1CC[NH+](C/C=C/c3ccccc3)CC1)C2=O
InChIInChI=1S/C23H32N4O2/c1-19-8-5-6-12-23(19)21(28)27(22(29)24-23)18-26-16-14-25(15-17-26)13-7-11-20-9-3-2-4-10-20/h2-4,7,9-11,19H,5-6,8,12-18H2,1H3,(H,24,29)/p+2/b11-7+/t19-,23+/m0/s1
InChIKeyWJFYWKBCMAEBKR-LUIPUJLWSA-P
XLogP-0.06
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

[(E)-3-phenylprop-2-enyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955713
1-[[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9325765
(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
2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid
CID 2106917
3-[[benzhydryl(methyl)amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 18149953
6-methyl-3-[(4-phenylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 17441020
2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetonitrile
CID 51459819
(5R,6R)-6-methyl-3-[(3-methylphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 40898355
(5R,6R)-6-methyl-3-[(2-phenyltriazol-4-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 51951203
6-methyl-3-propyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 17429707
(5R,6S)-6-methyl-3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7265700
(5S,6S)-6-methyl-3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7265698

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CCCC[C@@]12NC(=O)N(C[NH+]1CC[NH+](C/C=C/c3ccccc3)CC1)C2=O.
What is the InChIKey of (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?
The InChIKey is WJFYWKBCMAEBKR-LUIPUJLWSA-P. The full InChI is InChI=1S/C23H32N4O2/c1-19-8-5-6-12-23(19)21(28)27(22(29)24-23)18-26-16-14-25(15-17-26)13-7-11-20-9-3-2-4-10-20/h2-4,7,9-11,19H,5-6,8,12-18H2,1H3,(H,24,29)/p+2/b11-7+/t19-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 398.55 g/mol, XLogP of -0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 9450650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).