3-[1-(2,3-dimethylpiperazin-1-yl)-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione

C16H26N4O3 — CID 120572016

IUPAC3-[1-(2,3-dimethylpiperazin-1-yl)-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCC1NCCN(C(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)C1C
InChIInChI=1S/C16H26N4O3/c1-10-11(2)19(9-8-17-10)13(21)12(3)20-14(22)16(18-15(20)23)6-4-5-7-16/h10-12,17H,4-9H2,1-3H3,(H,18,23)
InChIKeyFDRFSOKBXQAWEX-UHFFFAOYSA-N
MW322.41 g/mol
LogP0.45
Rot. Bonds2

About 3-[1-(2,3-dimethylpiperazin-1-yl)-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[1-(2,3-dimethylpiperazin-1-yl)-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 120572016) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-[1-(2,3-dimethylpiperazin-1-yl)-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[1-(2,3-dimethylpiperazin-1-yl)-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID120572016
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name3-[1-(2,3-dimethylpiperazin-1-yl)-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCC1NCCN(C(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)C1C
InChIInChI=1S/C16H26N4O3/c1-10-11(2)19(9-8-17-10)13(21)12(3)20-14(22)16(18-15(20)23)6-4-5-7-16/h10-12,17H,4-9H2,1-3H3,(H,18,23)
InChIKeyFDRFSOKBXQAWEX-UHFFFAOYSA-N
XLogP0.45
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 7916573
(2R)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoic acid
CID 51664154
3-[1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 155959407
3-[1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 71872147
3-[1-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 119623423
3-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride
CID 120819908
3-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 120809899
tert-butyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate
CID 66337928
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(1,1-diphenylethyl)propanamide
CID 56522565
2-[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]phenyl]acetic acid
CID 119353211
(2S)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(2S)-2-phenylpropyl]propanamide
CID 95158015
3-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl-methylamino]propanoic acid
CID 119362768

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-dimethylpiperazin-1-yl)-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[1-(2,3-dimethylpiperazin-1-yl)-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 120572016) is 3-[1-(2,3-dimethylpiperazin-1-yl)-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[1-(2,3-dimethylpiperazin-1-yl)-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[1-(2,3-dimethylpiperazin-1-yl)-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione is CC1NCCN(C(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)C1C.
What is the InChIKey of 3-[1-(2,3-dimethylpiperazin-1-yl)-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is FDRFSOKBXQAWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-10-11(2)19(9-8-17-10)13(21)12(3)20-14(22)16(18-15(20)23)6-4-5-7-16/h10-12,17H,4-9H2,1-3H3,(H,18,23).
What are the key properties of 3-[1-(2,3-dimethylpiperazin-1-yl)-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[1-(2,3-dimethylpiperazin-1-yl)-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 322.41 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-dimethylpiperazin-1-yl)-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 120572016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).