3-(6-amino-4-oxoquinazolin-3-yl)piperidine-2,6-dione;carbanide;deuterio(fluoro)methane;molecular hydrogen;3-(6-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione;palladium

C28H30FN8O8Pd- — CID 159274949

IUPAC3-(6-amino-4-oxoquinazolin-3-yl)piperidine-2,6-dione;carbanide;deuterio(fluoro)methane;molecular hydrogen;3-(6-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione;palladium
SMILESNc1ccc2ncn(C3CCC(=O)NC3=O)c(=O)c2c1.O=C1CCC(n2cnc3ccc([N+](=O)[O-])cc3c2=O)C(=O)N1.[2H]CF.[CH3-].[H][H].[Pd]
InChIInChI=1S/C13H10N4O5.C13H12N4O3.CH3F.CH3.Pd.H2/c18-11-4-3-10(12(19)15-11)16-6-14-9-2-1-7(17(21)22)5-8(9)13(16)20;14-7-1-2-9-8(5-7)13(20)17(6-15-9)10-3-4-11(18)16-12(10)19;1-2;;;/h1-2,5-6,10H,3-4H2,(H,15,18,19);1-2,5-6,10H,3-4,14H2,(H,16,18,19);1H3;1H3;;1H/q;;;-1;;/i;;1D;;;
InChIKeyUBYDFPBHTYSSIQ-JYUHCRIGSA-N
MW733.02 g/mol
LogP1.52
Rot. Bonds3

About 3-(6-amino-4-oxoquinazolin-3-yl)piperidine-2,6-dione;carbanide;deuterio(fluoro)methane;molecular hydrogen;3-(6-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione;palladium

3-(6-amino-4-oxoquinazolin-3-yl)piperidine-2,6-dione;carbanide;deuterio(fluoro)methane;molecular hydrogen;3-(6-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione;palladium (PubChem CID 159274949) has the molecular formula C28H30FN8O8Pd- and a molecular weight of 733.02 g/mol. Its IUPAC name is 3-(6-amino-4-oxoquinazolin-3-yl)piperidine-2,6-dione;carbanide;deuterio(fluoro)methane;molecular hydrogen;3-(6-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione;palladium.

Molecular Properties

Compound Name3-(6-amino-4-oxoquinazolin-3-yl)piperidine-2,6-dione;carbanide;deuterio(fluoro)methane;molecular hydrogen;3-(6-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione;palladium
PubChem CID159274949
Molecular FormulaC28H30FN8O8Pd-
Molecular Weight733.02 g/mol
Exact Mass732.13
IUPAC Name3-(6-amino-4-oxoquinazolin-3-yl)piperidine-2,6-dione;carbanide;deuterio(fluoro)methane;molecular hydrogen;3-(6-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione;palladium
SMILESNc1ccc2ncn(C3CCC(=O)NC3=O)c(=O)c2c1.O=C1CCC(n2cnc3ccc([N+](=O)[O-])cc3c2=O)C(=O)N1.[2H]CF.[CH3-].[H][H].[Pd]
InChIInChI=1S/C13H10N4O5.C13H12N4O3.CH3F.CH3.Pd.H2/c18-11-4-3-10(12(19)15-11)16-6-14-9-2-1-7(17(21)22)5-8(9)13(16)20;14-7-1-2-9-8(5-7)13(20)17(6-15-9)10-3-4-11(18)16-12(10)19;1-2;;;/h1-2,5-6,10H,3-4H2,(H,15,18,19);1-2,5-6,10H,3-4,14H2,(H,16,18,19);1H3;1H3;;1H/q;;;-1;;/i;;1D;;;
InChIKeyUBYDFPBHTYSSIQ-JYUHCRIGSA-N
XLogP1.52
TPSA231.28 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.02
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-(6-amino-4-oxoquinazolin-3-yl)piperidine-2,6-dione;carbanide;deuterio(fluoro)methane;molecular hydrogen;3-(6-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione;palladium with MolForge

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Related Compounds

ethane;3-(6-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione;molecular hydrogen
CID 171626775
3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 68728143
3-[(1S,2S)-2-hydroxycyclopentyl]-6-nitroquinazolin-4-one
CID 102735053
6-amino-3-cyclohexylquinazolin-4-one
CID 162429312
6-amino-3-(oxan-4-yl)quinazolin-4-one
CID 170377229
(3S)-3-(5-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 129210548
3-(5-fluoro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 156837320
(3R)-3-(6-fluoro-4-oxoquinazolin-3-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 51720999
2-[(3S)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione
CID 22893957
3-(7-nitropyrido[2,3-b]indol-9-yl)piperidine-2,6-dione
CID 138695552
3-(3-methyl-6-nitro-1-oxo-4H-phthalazin-2-yl)piperidine-2,6-dione
CID 169097479
8-nitro-3,4-dihydro-1H-pyrimido[2,1-b]quinazoline-2,6-dione
CID 919000

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-4-oxoquinazolin-3-yl)piperidine-2,6-dione;carbanide;deuterio(fluoro)methane;molecular hydrogen;3-(6-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione;palladium?
The IUPAC name of 3-(6-amino-4-oxoquinazolin-3-yl)piperidine-2,6-dione;carbanide;deuterio(fluoro)methane;molecular hydrogen;3-(6-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione;palladium (CID 159274949) is 3-(6-amino-4-oxoquinazolin-3-yl)piperidine-2,6-dione;carbanide;deuterio(fluoro)methane;molecular hydrogen;3-(6-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione;palladium.
What is the SMILES notation for 3-(6-amino-4-oxoquinazolin-3-yl)piperidine-2,6-dione;carbanide;deuterio(fluoro)methane;molecular hydrogen;3-(6-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione;palladium?
The canonical SMILES for 3-(6-amino-4-oxoquinazolin-3-yl)piperidine-2,6-dione;carbanide;deuterio(fluoro)methane;molecular hydrogen;3-(6-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione;palladium is Nc1ccc2ncn(C3CCC(=O)NC3=O)c(=O)c2c1.O=C1CCC(n2cnc3ccc([N+](=O)[O-])cc3c2=O)C(=O)N1.[2H]CF.[CH3-].[H][H].[Pd].
What is the InChIKey of 3-(6-amino-4-oxoquinazolin-3-yl)piperidine-2,6-dione;carbanide;deuterio(fluoro)methane;molecular hydrogen;3-(6-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione;palladium?
The InChIKey is UBYDFPBHTYSSIQ-JYUHCRIGSA-N. The full InChI is InChI=1S/C13H10N4O5.C13H12N4O3.CH3F.CH3.Pd.H2/c18-11-4-3-10(12(19)15-11)16-6-14-9-2-1-7(17(21)22)5-8(9)13(16)20;14-7-1-2-9-8(5-7)13(20)17(6-15-9)10-3-4-11(18)16-12(10)19;1-2;;;/h1-2,5-6,10H,3-4H2,(H,15,18,19);1-2,5-6,10H,3-4,14H2,(H,16,18,19);1H3;1H3;;1H/q;;;-1;;/i;;1D;;;.
What are the key properties of 3-(6-amino-4-oxoquinazolin-3-yl)piperidine-2,6-dione;carbanide;deuterio(fluoro)methane;molecular hydrogen;3-(6-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione;palladium?
3-(6-amino-4-oxoquinazolin-3-yl)piperidine-2,6-dione;carbanide;deuterio(fluoro)methane;molecular hydrogen;3-(6-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione;palladium has a molecular weight of 733.02 g/mol, XLogP of 1.52, 3 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-4-oxoquinazolin-3-yl)piperidine-2,6-dione;carbanide;deuterio(fluoro)methane;molecular hydrogen;3-(6-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione;palladium is sourced from PubChem (CID 159274949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).