3-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

C19H29N5O3+2 — CID 9459459

IUPAC3-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC2(CCCC2)C(=O)N1C[C@H](O)C[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C19H27N5O3/c25-15(14-24-17(26)19(21-18(24)27)6-2-3-7-19)13-22-9-11-23(12-10-22)16-5-1-4-8-20-16/h1,4-5,8,15,25H,2-3,6-7,9-14H2,(H,21,27)/p+2/t15-/m1/s1
InChIKeyQUJKSVKDWJXJRK-OAHLLOKOSA-P
MW375.47 g/mol
LogP-1.57
Rot. Bonds5

About 3-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 9459459) has the molecular formula C19H29N5O3+2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 3-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID9459459
Molecular FormulaC19H29N5O3+2
Molecular Weight375.47 g/mol
Exact Mass375.23
IUPAC Name3-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC2(CCCC2)C(=O)N1C[C@H](O)C[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C19H27N5O3/c25-15(14-24-17(26)19(21-18(24)27)6-2-3-7-19)13-22-9-11-23(12-10-22)16-5-1-4-8-20-16/h1,4-5,8,15,25H,2-3,6-7,9-14H2,(H,21,27)/p+2/t15-/m1/s1
InChIKeyQUJKSVKDWJXJRK-OAHLLOKOSA-P
XLogP-1.57
TPSA91.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 5-1.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 9243472
3-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 1422079
3-[(2R)-2-hydroxy-3-phenoxypropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 92794477
[4-[(2R)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]-phenylmethanone
CID 7150272
3-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 6949688
(2S)-1-(4-chloronaphthalen-1-yl)oxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol
CID 2421385
3-(3-bromo-2-hydroxypropyl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 112560051
3-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 9459460
3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 51223018
3-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 31569830
N-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8619802
3-[2-(2,5-dichlorophenyl)-2-hydroxyethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 47053145

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 9459459) is 3-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is O=C1NC2(CCCC2)C(=O)N1C[C@H](O)C[NH+]1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of 3-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is QUJKSVKDWJXJRK-OAHLLOKOSA-P. The full InChI is InChI=1S/C19H27N5O3/c25-15(14-24-17(26)19(21-18(24)27)6-2-3-7-19)13-22-9-11-23(12-10-22)16-5-1-4-8-20-16/h1,4-5,8,15,25H,2-3,6-7,9-14H2,(H,21,27)/p+2/t15-/m1/s1.
What are the key properties of 3-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 375.47 g/mol, XLogP of -1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 9459459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).