1,3,3'-trimethyl-4',6'-bis(4-nitrophenyl)spiro[1,3-diazinane-5,5'-6,7-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine]-2,4,6-trione

C24H20N6O8 — CID 139236480

IUPAC1,3,3'-trimethyl-4',6'-bis(4-nitrophenyl)spiro[1,3-diazinane-5,5'-6,7-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine]-2,4,6-trione
SMILESCc1noc2c1C(c1ccc([N+](=O)[O-])cc1)C1(C(=O)N(C)C(=O)N(C)C1=O)C(c1ccc([N+](=O)[O-])cc1)N2
InChIInChI=1S/C24H20N6O8/c1-12-17-18(13-4-8-15(9-5-13)29(34)35)24(21(31)27(2)23(33)28(3)22(24)32)19(25-20(17)38-26-12)14-6-10-16(11-7-14)30(36)37/h4-11,18-19,25H,1-3H3
InChIKeySYUKFWGJLMJWDV-UHFFFAOYSA-N
MW520.46 g/mol
LogP3.13
Rot. Bonds4

About 1,3,3'-trimethyl-4',6'-bis(4-nitrophenyl)spiro[1,3-diazinane-5,5'-6,7-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine]-2,4,6-trione

1,3,3'-trimethyl-4',6'-bis(4-nitrophenyl)spiro[1,3-diazinane-5,5'-6,7-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine]-2,4,6-trione (PubChem CID 139236480) has the molecular formula C24H20N6O8 and a molecular weight of 520.46 g/mol. Its IUPAC name is 1,3,3'-trimethyl-4',6'-bis(4-nitrophenyl)spiro[1,3-diazinane-5,5'-6,7-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine]-2,4,6-trione.

Molecular Properties

Compound Name1,3,3'-trimethyl-4',6'-bis(4-nitrophenyl)spiro[1,3-diazinane-5,5'-6,7-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine]-2,4,6-trione
PubChem CID139236480
Molecular FormulaC24H20N6O8
Molecular Weight520.46 g/mol
Exact Mass520.13
IUPAC Name1,3,3'-trimethyl-4',6'-bis(4-nitrophenyl)spiro[1,3-diazinane-5,5'-6,7-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine]-2,4,6-trione
SMILESCc1noc2c1C(c1ccc([N+](=O)[O-])cc1)C1(C(=O)N(C)C(=O)N(C)C1=O)C(c1ccc([N+](=O)[O-])cc1)N2
InChIInChI=1S/C24H20N6O8/c1-12-17-18(13-4-8-15(9-5-13)29(34)35)24(21(31)27(2)23(33)28(3)22(24)32)19(25-20(17)38-26-12)14-6-10-16(11-7-14)30(36)37/h4-11,18-19,25H,1-3H3
InChIKeySYUKFWGJLMJWDV-UHFFFAOYSA-N
XLogP3.13
TPSA182.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

(6R,10S)-1-methyl-6,10-bis(4-nitrophenyl)-3-phenyl-2,3,7,9-tetrazaspiro[4.5]dec-1-ene-4,8-dione
CID 71553118
(7R,11S)-7,11-bis(4-chlorophenyl)-2,4-dimethyl-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone
CID 11259733
1,2,2-trimethyl-3-(4-nitrophenyl)aziridine
CID 162398179
(4S,5R)-4-methyl-5-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 13307960
2,3,5,5-tetramethyl-6-(4-nitrophenyl)cyclohex-2-en-1-one
CID 54572172
(4R)-5,5-difluoro-4-(4-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187558
3-(4-nitrophenyl)-4-propyl-1,2,4-oxadiazol-5-one
CID 56850309
methyl 3,3-dicyano-6-methyl-2,4-bis(4-nitrophenyl)-2,4-dihydro-1H-pyridine-5-carboxylate
CID 135398435
1,1',3,3'-tetramethyl-5'-(4-nitrophenyl)spiro[1,3-diazinane-5,6'-5H-furo[2,3-d]pyrimidine]-2',4,4',6-tetrone
CID 102262096
(6S)-2,3-dichloro-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 102130649
2,5-bis(4-nitrophenyl)pyrrolidine-3,3,4,4-tetracarbonitrile
CID 15317678
3-methyl-1-(4-nitrophenyl)-1,2,4-triazole
CID 12877065

Frequently Asked Questions

What is the IUPAC name of 1,3,3'-trimethyl-4',6'-bis(4-nitrophenyl)spiro[1,3-diazinane-5,5'-6,7-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine]-2,4,6-trione?
The IUPAC name of 1,3,3'-trimethyl-4',6'-bis(4-nitrophenyl)spiro[1,3-diazinane-5,5'-6,7-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine]-2,4,6-trione (CID 139236480) is 1,3,3'-trimethyl-4',6'-bis(4-nitrophenyl)spiro[1,3-diazinane-5,5'-6,7-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine]-2,4,6-trione.
What is the SMILES notation for 1,3,3'-trimethyl-4',6'-bis(4-nitrophenyl)spiro[1,3-diazinane-5,5'-6,7-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine]-2,4,6-trione?
The canonical SMILES for 1,3,3'-trimethyl-4',6'-bis(4-nitrophenyl)spiro[1,3-diazinane-5,5'-6,7-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine]-2,4,6-trione is Cc1noc2c1C(c1ccc([N+](=O)[O-])cc1)C1(C(=O)N(C)C(=O)N(C)C1=O)C(c1ccc([N+](=O)[O-])cc1)N2.
What is the InChIKey of 1,3,3'-trimethyl-4',6'-bis(4-nitrophenyl)spiro[1,3-diazinane-5,5'-6,7-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine]-2,4,6-trione?
The InChIKey is SYUKFWGJLMJWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O8/c1-12-17-18(13-4-8-15(9-5-13)29(34)35)24(21(31)27(2)23(33)28(3)22(24)32)19(25-20(17)38-26-12)14-6-10-16(11-7-14)30(36)37/h4-11,18-19,25H,1-3H3.
What are the key properties of 1,3,3'-trimethyl-4',6'-bis(4-nitrophenyl)spiro[1,3-diazinane-5,5'-6,7-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine]-2,4,6-trione?
1,3,3'-trimethyl-4',6'-bis(4-nitrophenyl)spiro[1,3-diazinane-5,5'-6,7-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine]-2,4,6-trione has a molecular weight of 520.46 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3'-trimethyl-4',6'-bis(4-nitrophenyl)spiro[1,3-diazinane-5,5'-6,7-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine]-2,4,6-trione is sourced from PubChem (CID 139236480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).