3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride

C16H27ClN4O3 — CID 119649134

IUPAC3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride
SMILESCNCC1CCCN1C(=O)CN1C(=O)NC2(CCCCC2)C1=O.Cl
InChIInChI=1S/C16H26N4O3.ClH/c1-17-10-12-6-5-9-19(12)13(21)11-20-14(22)16(18-15(20)23)7-3-2-4-8-16;/h12,17H,2-11H2,1H3,(H,18,23);1H
InChIKeyXWKXOLNEQNBPFO-UHFFFAOYSA-N
MW358.87 g/mol
LogP0.87
Rot. Bonds4

About 3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride

3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride (PubChem CID 119649134) has the molecular formula C16H27ClN4O3 and a molecular weight of 358.87 g/mol. Its IUPAC name is 3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride
PubChem CID119649134
Molecular FormulaC16H27ClN4O3
Molecular Weight358.87 g/mol
Exact Mass358.18
IUPAC Name3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride
SMILESCNCC1CCCN1C(=O)CN1C(=O)NC2(CCCCC2)C1=O.Cl
InChIInChI=1S/C16H26N4O3.ClH/c1-17-10-12-6-5-9-19(12)13(21)11-20-14(22)16(18-15(20)23)7-3-2-4-8-16;/h12,17H,2-11H2,1H3,(H,18,23);1H
InChIKeyXWKXOLNEQNBPFO-UHFFFAOYSA-N
XLogP0.87
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 50.87
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-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride
CID 119650021
5-cyclopropyl-5-methyl-3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione;hydrochloride
CID 119649000
6-methyl-3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride
CID 119651115
3-[2-oxo-2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 56779158
3-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride
CID 119632085
8-tert-butyl-3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 51138966
1-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-2-one;hydrochloride
CID 119651125
3-amino-N-[[1-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120578542
3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7043462
3-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 17417633
3-[3-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 124686592
3-[3-[(3R)-3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 124688347

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride?
The IUPAC name of 3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride (CID 119649134) is 3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride.
What is the SMILES notation for 3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride?
The canonical SMILES for 3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride is CNCC1CCCN1C(=O)CN1C(=O)NC2(CCCCC2)C1=O.Cl.
What is the InChIKey of 3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride?
The InChIKey is XWKXOLNEQNBPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3.ClH/c1-17-10-12-6-5-9-19(12)13(21)11-20-14(22)16(18-15(20)23)7-3-2-4-8-16;/h12,17H,2-11H2,1H3,(H,18,23);1H.
What are the key properties of 3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride?
3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride has a molecular weight of 358.87 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride is sourced from PubChem (CID 119649134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).