3-[3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

C17H28N4O3 — CID 124592568

IUPAC3-[3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESC[C@@H]1CCCN(C(=O)CCN2C(=O)NC3(CCCC3)C2=O)[C@@H]1CN
InChIInChI=1S/C17H28N4O3/c1-12-5-4-9-20(13(12)11-18)14(22)6-10-21-15(23)17(19-16(21)24)7-2-3-8-17/h12-13H,2-11,18H2,1H3,(H,19,24)/t12-,13-/m1/s1
InChIKeyDVQQZXZTAAIBFL-CHWSQXEVSA-N
MW336.44 g/mol
LogP0.83
Rot. Bonds4

About 3-[3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 124592568) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-[3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID124592568
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name3-[3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESC[C@@H]1CCCN(C(=O)CCN2C(=O)NC3(CCCC3)C2=O)[C@@H]1CN
InChIInChI=1S/C17H28N4O3/c1-12-5-4-9-20(13(12)11-18)14(22)6-10-21-15(23)17(19-16(21)24)7-2-3-8-17/h12-13H,2-11,18H2,1H3,(H,19,24)/t12-,13-/m1/s1
InChIKeyDVQQZXZTAAIBFL-CHWSQXEVSA-N
XLogP0.83
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.83
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-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;2,2,2-trifluoroacetic acid
CID 166251909
3-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 119435446
1-[3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 119596981
1-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122114279
3-[3-oxo-3-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 56808494
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-[3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 9462521
3-[3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 17408853
3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 35809666
3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 122147866
3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 41291477
4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-methyl-N-(2-methylcyclohexyl)butanamide
CID 134020262

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 124592568) is 3-[3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is C[C@@H]1CCCN(C(=O)CCN2C(=O)NC3(CCCC3)C2=O)[C@@H]1CN.
What is the InChIKey of 3-[3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is DVQQZXZTAAIBFL-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-12-5-4-9-20(13(12)11-18)14(22)6-10-21-15(23)17(19-16(21)24)7-2-3-8-17/h12-13H,2-11,18H2,1H3,(H,19,24)/t12-,13-/m1/s1.
What are the key properties of 3-[3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 336.44 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 124592568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).