(2'R,4'S,4'aS,5S)-2',4'-dimethyl-8'-nitro-1-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione

C20H24N4O6 — CID 11910581

IUPAC(2'R,4'S,4'aS,5S)-2',4'-dimethyl-8'-nitro-1-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
SMILESCCCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@@H](C)O[C@@H](C)[C@@H]32)C1=O
InChIInChI=1S/C20H24N4O6/c1-4-7-22-18(26)20(17(25)21-19(22)27)9-13-8-14(24(28)29)5-6-15(13)23-10-11(2)30-12(3)16(20)23/h5-6,8,11-12,16H,4,7,9-10H2,1-3H3,(H,21,25,27)/t11-,12+,16-,20+/m1/s1
InChIKeyXFCKPAHRJYWKFD-LPADPPLNSA-N
MW416.43 g/mol
LogP1.61
Rot. Bonds3

About (2'R,4'S,4'aS,5S)-2',4'-dimethyl-8'-nitro-1-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione

(2'R,4'S,4'aS,5S)-2',4'-dimethyl-8'-nitro-1-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione (PubChem CID 11910581) has the molecular formula C20H24N4O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is (2'R,4'S,4'aS,5S)-2',4'-dimethyl-8'-nitro-1-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name(2'R,4'S,4'aS,5S)-2',4'-dimethyl-8'-nitro-1-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
PubChem CID11910581
Molecular FormulaC20H24N4O6
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name(2'R,4'S,4'aS,5S)-2',4'-dimethyl-8'-nitro-1-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
SMILESCCCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@@H](C)O[C@@H](C)[C@@H]32)C1=O
InChIInChI=1S/C20H24N4O6/c1-4-7-22-18(26)20(17(25)21-19(22)27)9-13-8-14(24(28)29)5-6-15(13)23-10-11(2)30-12(3)16(20)23/h5-6,8,11-12,16H,4,7,9-10H2,1-3H3,(H,21,25,27)/t11-,12+,16-,20+/m1/s1
InChIKeyXFCKPAHRJYWKFD-LPADPPLNSA-N
XLogP1.61
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 51.61
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'}

Analyze (2'R,4'S,4'aS,5S)-2',4'-dimethyl-8'-nitro-1-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione with MolForge

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Related Compounds

(2'R,4'R,4'aS,5S)-1-[2-(4-methoxyphenyl)ethyl]-2',4'-dimethyl-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 98364559
2',4'-dimethyl-8'-nitro-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 4887861
(2'R,4'R,4'aR,5R)-2',4'-dimethyl-1-(4-methylphenyl)-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 98364158
(2'R,4'S,4'aS,5R)-2',4'-dimethyl-8'-nitro-1-(2,4,6-trimethylphenyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 41091834
(2'S,4'R,4'aR,5R)-2',4'-dimethyl-8'-nitro-1-[(1R)-1-phenylethyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 98365026
1-(3-chlorophenyl)-2',4'-dimethyl-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 4871089
(2'S,4'S,4'aR,5R)-1-(3-chlorophenyl)-2',4'-dimethyl-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 41074559
(2'R,4'R,4'aR,5R)-1-(3-chlorophenyl)-2',4'-dimethyl-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 98364032
(3'aR,5S)-7'-nitro-1-propylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 11894433
(2'S,4'S,4'aR)-2,2,2',4'-tetramethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione
CID 11912665
8-nitro-1'-propylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 5298254
(4aR,5R)-8-nitro-1'-propylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 11895193

Frequently Asked Questions

What is the IUPAC name of (2'R,4'S,4'aS,5S)-2',4'-dimethyl-8'-nitro-1-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
The IUPAC name of (2'R,4'S,4'aS,5S)-2',4'-dimethyl-8'-nitro-1-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione (CID 11910581) is (2'R,4'S,4'aS,5S)-2',4'-dimethyl-8'-nitro-1-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione.
What is the SMILES notation for (2'R,4'S,4'aS,5S)-2',4'-dimethyl-8'-nitro-1-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
The canonical SMILES for (2'R,4'S,4'aS,5S)-2',4'-dimethyl-8'-nitro-1-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione is CCCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@@H](C)O[C@@H](C)[C@@H]32)C1=O.
What is the InChIKey of (2'R,4'S,4'aS,5S)-2',4'-dimethyl-8'-nitro-1-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
The InChIKey is XFCKPAHRJYWKFD-LPADPPLNSA-N. The full InChI is InChI=1S/C20H24N4O6/c1-4-7-22-18(26)20(17(25)21-19(22)27)9-13-8-14(24(28)29)5-6-15(13)23-10-11(2)30-12(3)16(20)23/h5-6,8,11-12,16H,4,7,9-10H2,1-3H3,(H,21,25,27)/t11-,12+,16-,20+/m1/s1.
What are the key properties of (2'R,4'S,4'aS,5S)-2',4'-dimethyl-8'-nitro-1-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
(2'R,4'S,4'aS,5S)-2',4'-dimethyl-8'-nitro-1-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione has a molecular weight of 416.43 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,4'S,4'aS,5S)-2',4'-dimethyl-8'-nitro-1-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 11910581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).