1,3-diethyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C25H28N4O3 — CID 4886054

IUPAC1,3-diethyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESCCN1C(=O)N(CC)C(=O)C2(Cc3ccccc3N3CCN(c4ccccc4)CC32)C1=O
InChIInChI=1S/C25H28N4O3/c1-3-27-22(30)25(23(31)28(4-2)24(27)32)16-18-10-8-9-13-20(18)29-15-14-26(17-21(25)29)19-11-6-5-7-12-19/h5-13,21H,3-4,14-17H2,1-2H3
InChIKeyYRGCFURCLPFIRD-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.75
Rot. Bonds3

About 1,3-diethyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

1,3-diethyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 4886054) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 1,3-diethyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name1,3-diethyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
PubChem CID4886054
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name1,3-diethyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESCCN1C(=O)N(CC)C(=O)C2(Cc3ccccc3N3CCN(c4ccccc4)CC32)C1=O
InChIInChI=1S/C25H28N4O3/c1-3-27-22(30)25(23(31)28(4-2)24(27)32)16-18-10-8-9-13-20(18)29-15-14-26(17-21(25)29)19-11-6-5-7-12-19/h5-13,21H,3-4,14-17H2,1-2H3
InChIKeyYRGCFURCLPFIRD-UHFFFAOYSA-N
XLogP2.75
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The IUPAC name of 1,3-diethyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 4886054) is 1,3-diethyl-3'-phenylspiro[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 1,3-diethyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The canonical SMILES for 1,3-diethyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is CCN1C(=O)N(CC)C(=O)C2(Cc3ccccc3N3CCN(c4ccccc4)CC32)C1=O.
What is the InChIKey of 1,3-diethyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The InChIKey is YRGCFURCLPFIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-3-27-22(30)25(23(31)28(4-2)24(27)32)16-18-10-8-9-13-20(18)29-15-14-26(17-21(25)29)19-11-6-5-7-12-19/h5-13,21H,3-4,14-17H2,1-2H3.
What are the key properties of 1,3-diethyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
1,3-diethyl-3'-phenylspiro[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 432.52 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-3'-phenylspiro[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 4886054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).