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

C28H26N4O3 — CID 667114

IUPAC1-(4-methylphenyl)-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)C3(Cc4ccccc4N4CCN(c5ccccc5)CC43)C2=O)cc1
InChIInChI=1S/C28H26N4O3/c1-19-11-13-22(14-12-19)32-26(34)28(25(33)29-27(32)35)17-20-7-5-6-10-23(20)31-16-15-30(18-24(28)31)21-8-3-2-4-9-21/h2-14,24H,15-18H2,1H3,(H,29,33,35)
InChIKeyFUTJVEUEUOHYOG-UHFFFAOYSA-N
MW466.54 g/mol
LogP3.52
Rot. Bonds2

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

1-(4-methylphenyl)-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 667114) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is 1-(4-methylphenyl)-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-(4-methylphenyl)-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
PubChem CID667114
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Name1-(4-methylphenyl)-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)C3(Cc4ccccc4N4CCN(c5ccccc5)CC43)C2=O)cc1
InChIInChI=1S/C28H26N4O3/c1-19-11-13-22(14-12-19)32-26(34)28(25(33)29-27(32)35)17-20-7-5-6-10-23(20)31-16-15-30(18-24(28)31)21-8-3-2-4-9-21/h2-14,24H,15-18H2,1H3,(H,29,33,35)
InChIKeyFUTJVEUEUOHYOG-UHFFFAOYSA-N
XLogP3.52
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.52
H-Bond Donors ≤ 51
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-(4-methylphenyl)-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-(4-methylphenyl)-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 667114) is 1-(4-methylphenyl)-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-(4-methylphenyl)-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-(4-methylphenyl)-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)C3(Cc4ccccc4N4CCN(c5ccccc5)CC43)C2=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-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 FUTJVEUEUOHYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3/c1-19-11-13-22(14-12-19)32-26(34)28(25(33)29-27(32)35)17-20-7-5-6-10-23(20)31-16-15-30(18-24(28)31)21-8-3-2-4-9-21/h2-14,24H,15-18H2,1H3,(H,29,33,35).
What are the key properties of 1-(4-methylphenyl)-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
1-(4-methylphenyl)-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 466.54 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-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 667114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).