3'-(benzenesulfonyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C21H19N5O7S — CID 5305889

IUPAC3'-(benzenesulfonyl)-8'-nitrospiro[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(S(=O)(=O)c4ccccc4)CC32)C(=O)N1
InChIInChI=1S/C21H19N5O7S/c27-18-21(19(28)23-20(29)22-18)11-13-10-14(26(30)31)6-7-16(13)25-9-8-24(12-17(21)25)34(32,33)15-4-2-1-3-5-15/h1-7,10,17H,8-9,11-12H2,(H2,22,23,27,28,29)
InChIKeyFZRIPNBNGDOHIC-UHFFFAOYSA-N
MW485.48 g/mol
LogP0.38
Rot. Bonds3

About 3'-(benzenesulfonyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

3'-(benzenesulfonyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 5305889) has the molecular formula C21H19N5O7S and a molecular weight of 485.48 g/mol. Its IUPAC name is 3'-(benzenesulfonyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name3'-(benzenesulfonyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
PubChem CID5305889
Molecular FormulaC21H19N5O7S
Molecular Weight485.48 g/mol
Exact Mass485.10
IUPAC Name3'-(benzenesulfonyl)-8'-nitrospiro[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(S(=O)(=O)c4ccccc4)CC32)C(=O)N1
InChIInChI=1S/C21H19N5O7S/c27-18-21(19(28)23-20(29)22-18)11-13-10-14(26(30)31)6-7-16(13)25-9-8-24(12-17(21)25)34(32,33)15-4-2-1-3-5-15/h1-7,10,17H,8-9,11-12H2,(H2,22,23,27,28,29)
InChIKeyFZRIPNBNGDOHIC-UHFFFAOYSA-N
XLogP0.38
TPSA159.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

(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
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
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
(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
8-nitrospiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoline-5,5'-1,3-diazinane]-2',4',6'-trione
CID 10407501
(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'-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
(5S)-3-methyl-8-nitro-6'-sulfanylidenespiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,3'-piperidine]-2',4'-dione
CID 58228600
(4'aR,5R)-1,3'-dimethyl-8'-nitro-2-sulfanylidenespiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione
CID 11897710
(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

Frequently Asked Questions

What is the IUPAC name of 3'-(benzenesulfonyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The IUPAC name of 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) is 3'-(benzenesulfonyl)-8'-nitrospiro[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 3'-(benzenesulfonyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The canonical SMILES for 3'-(benzenesulfonyl)-8'-nitrospiro[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(S(=O)(=O)c4ccccc4)CC32)C(=O)N1.
What is the InChIKey of 3'-(benzenesulfonyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The InChIKey is FZRIPNBNGDOHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O7S/c27-18-21(19(28)23-20(29)22-18)11-13-10-14(26(30)31)6-7-16(13)25-9-8-24(12-17(21)25)34(32,33)15-4-2-1-3-5-15/h1-7,10,17H,8-9,11-12H2,(H2,22,23,27,28,29).
What are the key properties of 3'-(benzenesulfonyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
3'-(benzenesulfonyl)-8'-nitrospiro[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 485.48 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(benzenesulfonyl)-8'-nitrospiro[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 5305889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).