3'-benzoyl-1,3-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C24H23N5O6 — CID 4902123

IUPAC3'-benzoyl-1,3-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESCN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C(=O)c4ccccc4)CC32)C1=O
InChIInChI=1S/C24H23N5O6/c1-25-21(31)24(22(32)26(2)23(25)33)13-16-12-17(29(34)35)8-9-18(16)28-11-10-27(14-19(24)28)20(30)15-6-4-3-5-7-15/h3-9,12,19H,10-11,13-14H2,1-2H3
InChIKeyAOPFJKCARHSUSV-UHFFFAOYSA-N
MW477.48 g/mol
LogP1.52
Rot. Bonds2

About 3'-benzoyl-1,3-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

3'-benzoyl-1,3-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 4902123) has the molecular formula C24H23N5O6 and a molecular weight of 477.48 g/mol. Its IUPAC name is 3'-benzoyl-1,3-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name3'-benzoyl-1,3-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
PubChem CID4902123
Molecular FormulaC24H23N5O6
Molecular Weight477.48 g/mol
Exact Mass477.16
IUPAC Name3'-benzoyl-1,3-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESCN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C(=O)c4ccccc4)CC32)C1=O
InChIInChI=1S/C24H23N5O6/c1-25-21(31)24(22(32)26(2)23(25)33)13-16-12-17(29(34)35)8-9-18(16)28-11-10-27(14-19(24)28)20(30)15-6-4-3-5-7-15/h3-9,12,19H,10-11,13-14H2,1-2H3
InChIKeyAOPFJKCARHSUSV-UHFFFAOYSA-N
XLogP1.52
TPSA124.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 51.52
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'}

Analyze 3'-benzoyl-1,3-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3'-benzoyl-1,3-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The IUPAC name of 3'-benzoyl-1,3-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 4902123) is 3'-benzoyl-1,3-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.
What is the SMILES notation for 3'-benzoyl-1,3-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The canonical SMILES for 3'-benzoyl-1,3-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C(=O)c4ccccc4)CC32)C1=O.
What is the InChIKey of 3'-benzoyl-1,3-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The InChIKey is AOPFJKCARHSUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O6/c1-25-21(31)24(22(32)26(2)23(25)33)13-16-12-17(29(34)35)8-9-18(16)28-11-10-27(14-19(24)28)20(30)15-6-4-3-5-7-15/h3-9,12,19H,10-11,13-14H2,1-2H3.
What are the key properties of 3'-benzoyl-1,3-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
3'-benzoyl-1,3-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione has a molecular weight of 477.48 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-benzoyl-1,3-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 4902123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).