(2'R)-1'-ethyl-2,2-dimethyl-6'-nitro-2'-phenylspiro[1,3-dioxane-5,3'-2,4-dihydroquinoline]-4,6-dione

C22H22N2O6 — CID 7660261

IUPAC(2'R)-1'-ethyl-2,2-dimethyl-6'-nitro-2'-phenylspiro[1,3-dioxane-5,3'-2,4-dihydroquinoline]-4,6-dione
SMILESCCN1c2ccc([N+](=O)[O-])cc2CC2(C(=O)OC(C)(C)OC2=O)[C@H]1c1ccccc1
InChIInChI=1S/C22H22N2O6/c1-4-23-17-11-10-16(24(27)28)12-15(17)13-22(18(23)14-8-6-5-7-9-14)19(25)29-21(2,3)30-20(22)26/h5-12,18H,4,13H2,1-3H3/t18-/m1/s1
InChIKeyOADANPYOHMPFFJ-GOSISDBHSA-N
MW410.43 g/mol
LogP3.54
Rot. Bonds3

About (2'R)-1'-ethyl-2,2-dimethyl-6'-nitro-2'-phenylspiro[1,3-dioxane-5,3'-2,4-dihydroquinoline]-4,6-dione

(2'R)-1'-ethyl-2,2-dimethyl-6'-nitro-2'-phenylspiro[1,3-dioxane-5,3'-2,4-dihydroquinoline]-4,6-dione (PubChem CID 7660261) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is (2'R)-1'-ethyl-2,2-dimethyl-6'-nitro-2'-phenylspiro[1,3-dioxane-5,3'-2,4-dihydroquinoline]-4,6-dione.

Molecular Properties

Compound Name(2'R)-1'-ethyl-2,2-dimethyl-6'-nitro-2'-phenylspiro[1,3-dioxane-5,3'-2,4-dihydroquinoline]-4,6-dione
PubChem CID7660261
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name(2'R)-1'-ethyl-2,2-dimethyl-6'-nitro-2'-phenylspiro[1,3-dioxane-5,3'-2,4-dihydroquinoline]-4,6-dione
SMILESCCN1c2ccc([N+](=O)[O-])cc2CC2(C(=O)OC(C)(C)OC2=O)[C@H]1c1ccccc1
InChIInChI=1S/C22H22N2O6/c1-4-23-17-11-10-16(24(27)28)12-15(17)13-22(18(23)14-8-6-5-7-9-14)19(25)29-21(2,3)30-20(22)26/h5-12,18H,4,13H2,1-3H3/t18-/m1/s1
InChIKeyOADANPYOHMPFFJ-GOSISDBHSA-N
XLogP3.54
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.54
H-Bond Donors ≤ 50
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'}

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Related Compounds

1,1',3-trimethyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 4892595
(2'S,5R)-1-butyl-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 124774674
(4'aS)-2,2-dimethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione
CID 25356854
(2'R,5S)-1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 27452663
(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,5R)-1-benzyl-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 98363939
1-benzyl-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 4975703
(1'R,11'R,12'R)-2,2,12',14',14'-pentamethyl-6'-nitrospiro[1,3-dioxane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-4,6-dione
CID 98364347
(2S)-1-ethyl-2-methyl-6-nitro-2,4-dihydroquinoline-3,3-dicarboxylic acid
CID 7598489
(2R)-1-ethyl-2-methyl-6-nitro-2,4-dihydroquinoline-3,3-dicarboxylic acid
CID 7598483
(2'S,5R)-1'-methyl-1-(2-methylphenyl)-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 98364868
(2'R,5R)-1'-methyl-1-(2-methylphenyl)-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 40929667

Frequently Asked Questions

What is the IUPAC name of (2'R)-1'-ethyl-2,2-dimethyl-6'-nitro-2'-phenylspiro[1,3-dioxane-5,3'-2,4-dihydroquinoline]-4,6-dione?
The IUPAC name of (2'R)-1'-ethyl-2,2-dimethyl-6'-nitro-2'-phenylspiro[1,3-dioxane-5,3'-2,4-dihydroquinoline]-4,6-dione (CID 7660261) is (2'R)-1'-ethyl-2,2-dimethyl-6'-nitro-2'-phenylspiro[1,3-dioxane-5,3'-2,4-dihydroquinoline]-4,6-dione.
What is the SMILES notation for (2'R)-1'-ethyl-2,2-dimethyl-6'-nitro-2'-phenylspiro[1,3-dioxane-5,3'-2,4-dihydroquinoline]-4,6-dione?
The canonical SMILES for (2'R)-1'-ethyl-2,2-dimethyl-6'-nitro-2'-phenylspiro[1,3-dioxane-5,3'-2,4-dihydroquinoline]-4,6-dione is CCN1c2ccc([N+](=O)[O-])cc2CC2(C(=O)OC(C)(C)OC2=O)[C@H]1c1ccccc1.
What is the InChIKey of (2'R)-1'-ethyl-2,2-dimethyl-6'-nitro-2'-phenylspiro[1,3-dioxane-5,3'-2,4-dihydroquinoline]-4,6-dione?
The InChIKey is OADANPYOHMPFFJ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-4-23-17-11-10-16(24(27)28)12-15(17)13-22(18(23)14-8-6-5-7-9-14)19(25)29-21(2,3)30-20(22)26/h5-12,18H,4,13H2,1-3H3/t18-/m1/s1.
What are the key properties of (2'R)-1'-ethyl-2,2-dimethyl-6'-nitro-2'-phenylspiro[1,3-dioxane-5,3'-2,4-dihydroquinoline]-4,6-dione?
(2'R)-1'-ethyl-2,2-dimethyl-6'-nitro-2'-phenylspiro[1,3-dioxane-5,3'-2,4-dihydroquinoline]-4,6-dione has a molecular weight of 410.43 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R)-1'-ethyl-2,2-dimethyl-6'-nitro-2'-phenylspiro[1,3-dioxane-5,3'-2,4-dihydroquinoline]-4,6-dione is sourced from PubChem (CID 7660261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).