1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

C25H20N4O5 — CID 4860171

IUPAC1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCN1c2ccc([N+](=O)[O-])cc2CC2(C(=O)NC(=O)N(c3ccccc3)C2=O)C1c1ccccc1
InChIInChI=1S/C25H20N4O5/c1-27-20-13-12-19(29(33)34)14-17(20)15-25(21(27)16-8-4-2-5-9-16)22(30)26-24(32)28(23(25)31)18-10-6-3-7-11-18/h2-14,21H,15H2,1H3,(H,26,30,32)
InChIKeyDQTVRLLVHDPTFZ-UHFFFAOYSA-N
MW456.46 g/mol
LogP3.60
Rot. Bonds3

About 1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (PubChem CID 4860171) has the molecular formula C25H20N4O5 and a molecular weight of 456.46 g/mol. Its IUPAC name is 1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.

Molecular Properties

Compound Name1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
PubChem CID4860171
Molecular FormulaC25H20N4O5
Molecular Weight456.46 g/mol
Exact Mass456.14
IUPAC Name1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCN1c2ccc([N+](=O)[O-])cc2CC2(C(=O)NC(=O)N(c3ccccc3)C2=O)C1c1ccccc1
InChIInChI=1S/C25H20N4O5/c1-27-20-13-12-19(29(33)34)14-17(20)15-25(21(27)16-8-4-2-5-9-16)22(30)26-24(32)28(23(25)31)18-10-6-3-7-11-18/h2-14,21H,15H2,1H3,(H,26,30,32)
InChIKeyDQTVRLLVHDPTFZ-UHFFFAOYSA-N
XLogP3.60
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The IUPAC name of 1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (CID 4860171) is 1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.
What is the SMILES notation for 1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The canonical SMILES for 1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is CN1c2ccc([N+](=O)[O-])cc2CC2(C(=O)NC(=O)N(c3ccccc3)C2=O)C1c1ccccc1.
What is the InChIKey of 1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The InChIKey is DQTVRLLVHDPTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O5/c1-27-20-13-12-19(29(33)34)14-17(20)15-25(21(27)16-8-4-2-5-9-16)22(30)26-24(32)28(23(25)31)18-10-6-3-7-11-18/h2-14,21H,15H2,1H3,(H,26,30,32).
What are the key properties of 1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione has a molecular weight of 456.46 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is sourced from PubChem (CID 4860171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).