1-methyl-3-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C21H27N5O5 — CID 55742575

IUPAC1-methyl-3-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCN1C(=O)N(CC(=O)N2CCN(c3cccc([N+](=O)[O-])c3)CC2)C(=O)C12CCCCC2
InChIInChI=1S/C21H27N5O5/c1-22-20(29)25(19(28)21(22)8-3-2-4-9-21)15-18(27)24-12-10-23(11-13-24)16-6-5-7-17(14-16)26(30)31/h5-7,14H,2-4,8-13,15H2,1H3
InChIKeyQUFPSGYCGPPSFZ-UHFFFAOYSA-N
MW429.48 g/mol
LogP1.84
Rot. Bonds4

About 1-methyl-3-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

1-methyl-3-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 55742575) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is 1-methyl-3-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID55742575
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC Name1-methyl-3-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCN1C(=O)N(CC(=O)N2CCN(c3cccc([N+](=O)[O-])c3)CC2)C(=O)C12CCCCC2
InChIInChI=1S/C21H27N5O5/c1-22-20(29)25(19(28)21(22)8-3-2-4-9-21)15-18(27)24-12-10-23(11-13-24)16-6-5-7-17(14-16)26(30)31/h5-7,14H,2-4,8-13,15H2,1H3
InChIKeyQUFPSGYCGPPSFZ-UHFFFAOYSA-N
XLogP1.84
TPSA107.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7494626
4-[4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55716187
2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 61259786
(1-aminocyclopentyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119858355
ethyl 4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]piperazine-1-carboxylate
CID 91639709
3-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]butan-1-one
CID 61260337
2-bromo-2-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-one
CID 114327555
7-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]heptan-1-one;dihydrochloride
CID 119858319
1-[4-(3-nitrophenyl)piperazin-1-yl]-2-piperidin-4-ylethanone
CID 119858368
2-(4-bromophenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 55742672
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
1-(3-nitrophenyl)pyrrolidine
CID 698267

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1-methyl-3-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 55742575) is 1-methyl-3-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-methyl-3-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-methyl-3-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is CN1C(=O)N(CC(=O)N2CCN(c3cccc([N+](=O)[O-])c3)CC2)C(=O)C12CCCCC2.
What is the InChIKey of 1-methyl-3-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is QUFPSGYCGPPSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5/c1-22-20(29)25(19(28)21(22)8-3-2-4-9-21)15-18(27)24-12-10-23(11-13-24)16-6-5-7-17(14-16)26(30)31/h5-7,14H,2-4,8-13,15H2,1H3.
What are the key properties of 1-methyl-3-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
1-methyl-3-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 429.48 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 55742575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).