(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

C24H24N4O6 — CID 98364158

IUPAC(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
SMILESCc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@H](C)[C@H]43)C2=O)cc1
InChIInChI=1S/C24H24N4O6/c1-13-4-6-17(7-5-13)27-22(30)24(21(29)25-23(27)31)11-16-10-18(28(32)33)8-9-19(16)26-12-14(2)34-15(3)20(24)26/h4-10,14-15,20H,11-12H2,1-3H3,(H,25,29,31)/t14-,15-,20+,24-/m1/s1
InChIKeyNLJFZWILDCTVKR-NDJZIXSNSA-N
MW464.48 g/mol
LogP2.71
Rot. Bonds2

About (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

(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 (PubChem CID 98364158) has the molecular formula C24H24N4O6 and a molecular weight of 464.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98364158
Molecular FormulaC24H24N4O6
Molecular Weight464.48 g/mol
Exact Mass464.17
IUPAC Name(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
SMILESCc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@H](C)[C@H]43)C2=O)cc1
InChIInChI=1S/C24H24N4O6/c1-13-4-6-17(7-5-13)27-22(30)24(21(29)25-23(27)31)11-16-10-18(28(32)33)8-9-19(16)26-12-14(2)34-15(3)20(24)26/h4-10,14-15,20H,11-12H2,1-3H3,(H,25,29,31)/t14-,15-,20+,24-/m1/s1
InChIKeyNLJFZWILDCTVKR-NDJZIXSNSA-N
XLogP2.71
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 52.71
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'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 with MolForge

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Related Compounds

(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'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
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',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'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
(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
(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
(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'S,4'S,4'aS)-4'-methyl-8'-nitro-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 58847203
(2'S,4'S,4'aS)-4'-methyl-8'-nitro-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;methane
CID 158603347
(2'R,5S)-1'-butyl-1-(4-methylphenyl)-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 92525194

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@H](C)[C@H]43)C2=O)cc1.
What is the InChIKey of (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?
The InChIKey is NLJFZWILDCTVKR-NDJZIXSNSA-N. The full InChI is InChI=1S/C24H24N4O6/c1-13-4-6-17(7-5-13)27-22(30)24(21(29)25-23(27)31)11-16-10-18(28(32)33)8-9-19(16)26-12-14(2)34-15(3)20(24)26/h4-10,14-15,20H,11-12H2,1-3H3,(H,25,29,31)/t14-,15-,20+,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 464.48 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98364158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).