8'-nitro-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C21H19N5O5 — CID 4971877

IUPAC8'-nitro-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESO=C1NC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4)CC32)C(=O)N1
InChIInChI=1S/C21H19N5O5/c27-18-21(19(28)23-20(29)22-18)11-13-10-15(26(30)31)6-7-16(13)25-9-8-24(12-17(21)25)14-4-2-1-3-5-14/h1-7,10,17H,8-9,11-12H2,(H2,22,23,27,28,29)
InChIKeyJSJSKRCLMRNADM-UHFFFAOYSA-N
MW421.41 g/mol
LogP1.20
Rot. Bonds2

About 8'-nitro-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

8'-nitro-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 4971877) has the molecular formula C21H19N5O5 and a molecular weight of 421.41 g/mol. Its IUPAC name is 8'-nitro-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name8'-nitro-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
PubChem CID4971877
Molecular FormulaC21H19N5O5
Molecular Weight421.41 g/mol
Exact Mass421.14
IUPAC Name8'-nitro-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESO=C1NC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4)CC32)C(=O)N1
InChIInChI=1S/C21H19N5O5/c27-18-21(19(28)23-20(29)22-18)11-13-10-15(26(30)31)6-7-16(13)25-9-8-24(12-17(21)25)14-4-2-1-3-5-14/h1-7,10,17H,8-9,11-12H2,(H2,22,23,27,28,29)
InChIKeyJSJSKRCLMRNADM-UHFFFAOYSA-N
XLogP1.20
TPSA124.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8'-nitro-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4'aS)-3'-(4-fluorophenyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 27463021
3'-(2,3-dimethylphenyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4886382
3'-benzyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4896686
3'-(benzenesulfonyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 5305889
8-nitrospiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoline-5,5'-1,3-diazinane]-2',4',6'-trione
CID 10407501
(3R,4aR)-3-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 7639764
(3S,4aS)-3-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 11909895
(5S,6'aS)-3'-nitro-1-phenylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione
CID 100890441
(4'aR,5S)-1-(4-fluorophenyl)-8'-nitro-3'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 100863493
(4'aR,5S)-3'-(4-methylphenyl)sulfonyl-8'-nitro-1-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 98401582
(4aS)-8-nitro-1',3'-diphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 40830007
3'-methyl-8'-nitro-1-(2-phenylethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4894712

Frequently Asked Questions

What is the IUPAC name of 8'-nitro-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The IUPAC name of 8'-nitro-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 4971877) is 8'-nitro-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.
What is the SMILES notation for 8'-nitro-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The canonical SMILES for 8'-nitro-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is O=C1NC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4)CC32)C(=O)N1.
What is the InChIKey of 8'-nitro-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The InChIKey is JSJSKRCLMRNADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O5/c27-18-21(19(28)23-20(29)22-18)11-13-10-15(26(30)31)6-7-16(13)25-9-8-24(12-17(21)25)14-4-2-1-3-5-14/h1-7,10,17H,8-9,11-12H2,(H2,22,23,27,28,29).
What are the key properties of 8'-nitro-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
8'-nitro-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione has a molecular weight of 421.41 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8'-nitro-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 4971877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).