(4'aS,5S)-3'-benzyl-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C25H28N4O3 — CID 29055071

IUPAC(4'aS,5S)-3'-benzyl-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESCC(C)N1C(=O)NC(=O)[C@@]2(Cc3ccccc3N3CCN(Cc4ccccc4)C[C@@H]32)C1=O
InChIInChI=1S/C25H28N4O3/c1-17(2)29-23(31)25(22(30)26-24(29)32)14-19-10-6-7-11-20(19)28-13-12-27(16-21(25)28)15-18-8-4-3-5-9-18/h3-11,17,21H,12-16H2,1-2H3,(H,26,30,32)/t21-,25+/m1/s1
InChIKeyZJFYNNZOLAKHQD-BWKNWUBXSA-N
MW432.52 g/mol
LogP2.41
Rot. Bonds3

About (4'aS,5S)-3'-benzyl-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

(4'aS,5S)-3'-benzyl-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 29055071) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is (4'aS,5S)-3'-benzyl-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name(4'aS,5S)-3'-benzyl-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
PubChem CID29055071
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name(4'aS,5S)-3'-benzyl-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESCC(C)N1C(=O)NC(=O)[C@@]2(Cc3ccccc3N3CCN(Cc4ccccc4)C[C@@H]32)C1=O
InChIInChI=1S/C25H28N4O3/c1-17(2)29-23(31)25(22(30)26-24(29)32)14-19-10-6-7-11-20(19)28-13-12-27(16-21(25)28)15-18-8-4-3-5-9-18/h3-11,17,21H,12-16H2,1-2H3,(H,26,30,32)/t21-,25+/m1/s1
InChIKeyZJFYNNZOLAKHQD-BWKNWUBXSA-N
XLogP2.41
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.41
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 (4'aS,5S)-3'-benzyl-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The IUPAC name of (4'aS,5S)-3'-benzyl-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 29055071) is (4'aS,5S)-3'-benzyl-1-propan-2-ylspiro[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 (4'aS,5S)-3'-benzyl-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The canonical SMILES for (4'aS,5S)-3'-benzyl-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is CC(C)N1C(=O)NC(=O)[C@@]2(Cc3ccccc3N3CCN(Cc4ccccc4)C[C@@H]32)C1=O.
What is the InChIKey of (4'aS,5S)-3'-benzyl-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The InChIKey is ZJFYNNZOLAKHQD-BWKNWUBXSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-17(2)29-23(31)25(22(30)26-24(29)32)14-19-10-6-7-11-20(19)28-13-12-27(16-21(25)28)15-18-8-4-3-5-9-18/h3-11,17,21H,12-16H2,1-2H3,(H,26,30,32)/t21-,25+/m1/s1.
What are the key properties of (4'aS,5S)-3'-benzyl-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
(4'aS,5S)-3'-benzyl-1-propan-2-ylspiro[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 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS,5S)-3'-benzyl-1-propan-2-ylspiro[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 29055071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).