(5S,6S)-6-methyl-3-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C20H28N5O3+ — CID 9292307

IUPAC(5S,6S)-6-methyl-3-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESC[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(c3cc[nH+]cc3)CC1)C2=O
InChIInChI=1S/C20H27N5O3/c1-15-4-2-3-7-20(15)18(27)25(19(28)22-20)14-17(26)24-12-10-23(11-13-24)16-5-8-21-9-6-16/h5-6,8-9,15H,2-4,7,10-14H2,1H3,(H,22,28)/p+1/t15-,20-/m0/s1
InChIKeyXKYDHLXOXKMCOC-YWZLYKJASA-O
MW386.48 g/mol
LogP0.65
Rot. Bonds3

About (5S,6S)-6-methyl-3-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

(5S,6S)-6-methyl-3-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 9292307) has the molecular formula C20H28N5O3+ and a molecular weight of 386.48 g/mol. Its IUPAC name is (5S,6S)-6-methyl-3-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name(5S,6S)-6-methyl-3-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID9292307
Molecular FormulaC20H28N5O3+
Molecular Weight386.48 g/mol
Exact Mass386.22
IUPAC Name(5S,6S)-6-methyl-3-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESC[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(c3cc[nH+]cc3)CC1)C2=O
InChIInChI=1S/C20H27N5O3/c1-15-4-2-3-7-20(15)18(27)25(19(28)22-20)14-17(26)24-12-10-23(11-13-24)16-5-8-21-9-6-16/h5-6,8-9,15H,2-4,7,10-14H2,1H3,(H,22,28)/p+1/t15-,20-/m0/s1
InChIKeyXKYDHLXOXKMCOC-YWZLYKJASA-O
XLogP0.65
TPSA87.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S,6R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9146026
(5R,6R)-3-[2-(azocan-1-yl)-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 8571777
(5R,6S)-3-[2-(azocan-1-yl)-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 8571778
(5S,6S)-6-methyl-3-(2-oxo-2-thiomorpholin-4-ylethyl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 94205648
3-[2-(4,4-diethylpiperidin-1-yl)-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 86817043
(5R,6R)-3-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9415287
3-[2-[4-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 119423708
(5R,6R)-3-[2-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 30806550
(5S,6S)-3-[2-[4-(4-hydroxybenzoyl)piperidin-1-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 51930342
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955478
(5S,6R)-3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 124718752
2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid
CID 2106917

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-6-methyl-3-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of (5S,6S)-6-methyl-3-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 9292307) is (5S,6S)-6-methyl-3-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for (5S,6S)-6-methyl-3-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for (5S,6S)-6-methyl-3-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(c3cc[nH+]cc3)CC1)C2=O.
What is the InChIKey of (5S,6S)-6-methyl-3-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is XKYDHLXOXKMCOC-YWZLYKJASA-O. The full InChI is InChI=1S/C20H27N5O3/c1-15-4-2-3-7-20(15)18(27)25(19(28)22-20)14-17(26)24-12-10-23(11-13-24)16-5-8-21-9-6-16/h5-6,8-9,15H,2-4,7,10-14H2,1H3,(H,22,28)/p+1/t15-,20-/m0/s1.
What are the key properties of (5S,6S)-6-methyl-3-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
(5S,6S)-6-methyl-3-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 386.48 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-6-methyl-3-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 9292307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).