(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

C17H19N5O4S — CID 11897710

IUPAC(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
SMILESCN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=S)N(C)C3=O)[C@@H]2C1
InChIInChI=1S/C17H19N5O4S/c1-19-5-6-21-12-4-3-11(22(25)26)7-10(12)8-17(13(21)9-19)14(23)18-16(27)20(2)15(17)24/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,18,23,27)/t13-,17+/m0/s1
InChIKeyGFSNSRSUEWGIEA-SUMWQHHRSA-N
MW389.44 g/mol
LogP0.13
Rot. Bonds1

About (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

(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 (PubChem CID 11897710) has the molecular formula C17H19N5O4S and a molecular weight of 389.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11897710
Molecular FormulaC17H19N5O4S
Molecular Weight389.44 g/mol
Exact Mass389.12
IUPAC Name(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
SMILESCN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=S)N(C)C3=O)[C@@H]2C1
InChIInChI=1S/C17H19N5O4S/c1-19-5-6-21-12-4-3-11(22(25)26)7-10(12)8-17(13(21)9-19)14(23)18-16(27)20(2)15(17)24/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,18,23,27)/t13-,17+/m0/s1
InChIKeyGFSNSRSUEWGIEA-SUMWQHHRSA-N
XLogP0.13
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 50.13
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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'aS,5R)-1,3'-dimethyl-8'-nitro-3-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 11895045
3'-ethyl-1-methyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4870646
(3'aR,5R)-1-methyl-7'-nitrospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 11910972
(4aS,5S)-1'-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 7305246
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
(4'aR,5S)-1-methyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-2,4,6-trione
CID 100888543
(4aR,5S)-8-nitro-1'-propyl-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione
CID 40941117
1',3-dimethyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 4917206
(4'aR,5R)-1-methyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 7305251
1-methyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 4917570
(3'aR,5S)-7'-nitro-1-propan-2-yl-2-sulfanylidenespiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione
CID 11921611

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=S)N(C)C3=O)[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is GFSNSRSUEWGIEA-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H19N5O4S/c1-19-5-6-21-12-4-3-11(22(25)26)7-10(12)8-17(13(21)9-19)14(23)18-16(27)20(2)15(17)24/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,18,23,27)/t13-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 389.44 g/mol, XLogP of 0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11897710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).