3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride

C21H37ClN4O3 — CID 119539662

IUPAC3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride
SMILESCCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)N1CCC(CNC)C1)C2=O.Cl
InChIInChI=1S/C21H36N4O3.ClH/c1-5-20(2,3)16-6-9-21(10-7-16)18(27)25(19(28)23-21)14-17(26)24-11-8-15(13-24)12-22-4;/h15-16,22H,5-14H2,1-4H3,(H,23,28);1H
InChIKeyYPBRFMTWFTYWFX-UHFFFAOYSA-N
MW429.01 g/mol
LogP2.39
Rot. Bonds6

About 3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride

3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride (PubChem CID 119539662) has the molecular formula C21H37ClN4O3 and a molecular weight of 429.01 g/mol. Its IUPAC name is 3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride
PubChem CID119539662
Molecular FormulaC21H37ClN4O3
Molecular Weight429.01 g/mol
Exact Mass428.26
IUPAC Name3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride
SMILESCCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)N1CCC(CNC)C1)C2=O.Cl
InChIInChI=1S/C21H36N4O3.ClH/c1-5-20(2,3)16-6-9-21(10-7-16)18(27)25(19(28)23-21)14-17(26)24-11-8-15(13-24)12-22-4;/h15-16,22H,5-14H2,1-4H3,(H,23,28);1H
InChIKeyYPBRFMTWFTYWFX-UHFFFAOYSA-N
XLogP2.39
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.01
LogP ≤ 52.39
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-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride
CID 119484507
3-[2-[3-(methylamino)piperidin-1-yl]-2-oxoethyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 119489483
8-ethyl-3-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 119544004
3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 51909360
1-[2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]-N-phenylpiperidine-4-carboxamide
CID 31732135
N-butyl-2-[4-[2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]piperazin-1-yl]acetamide
CID 43020073
N-(2-aminoethyl)-2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide;hydrochloride
CID 119383121
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
(3R)-1-[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-N-[(2S)-pentan-2-yl]piperidine-3-carboxamide
CID 52518493
3-[3-[(3R)-3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 124688347
3-[3-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 124686592
N-[2-(methylamino)propyl]-2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 120829700

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride?
The IUPAC name of 3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride (CID 119539662) is 3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride.
What is the SMILES notation for 3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride?
The canonical SMILES for 3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride is CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)N1CCC(CNC)C1)C2=O.Cl.
What is the InChIKey of 3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride?
The InChIKey is YPBRFMTWFTYWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3.ClH/c1-5-20(2,3)16-6-9-21(10-7-16)18(27)25(19(28)23-21)14-17(26)24-11-8-15(13-24)12-22-4;/h15-16,22H,5-14H2,1-4H3,(H,23,28);1H.
What are the key properties of 3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride?
3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride has a molecular weight of 429.01 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride is sourced from PubChem (CID 119539662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).