8'-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C24H25N7O5S — CID 4895536

IUPAC8'-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESC=CCn1c(O)c(/C=N/c2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)C2CN(C)CCN32)c(=O)[nH]c1=S
InChIInChI=1S/C24H25N7O5S/c1-3-6-31-19(33)15(18(32)26-23(31)37)11-25-14-4-5-16-13(9-14)10-24(17-12-29(2)7-8-30(16)17)20(34)27-22(36)28-21(24)35/h3-5,9,11,17,33H,1,6-8,10,12H2,2H3,(H,26,32,37)(H2,27,28,34,35,36)/b25-11+
InChIKeyMNUZIYCLGJSCEI-OPEKNORGSA-N
MW523.58 g/mol
LogP0.58
Rot. Bonds4

About 8'-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

8'-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 4895536) has the molecular formula C24H25N7O5S and a molecular weight of 523.58 g/mol. Its IUPAC name is 8'-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name8'-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
PubChem CID4895536
Molecular FormulaC24H25N7O5S
Molecular Weight523.58 g/mol
Exact Mass523.16
IUPAC Name8'-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESC=CCn1c(O)c(/C=N/c2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)C2CN(C)CCN32)c(=O)[nH]c1=S
InChIInChI=1S/C24H25N7O5S/c1-3-6-31-19(33)15(18(32)26-23(31)37)11-25-14-4-5-16-13(9-14)10-24(17-12-29(2)7-8-30(16)17)20(34)27-22(36)28-21(24)35/h3-5,9,11,17,33H,1,6-8,10,12H2,2H3,(H,26,32,37)(H2,27,28,34,35,36)/b25-11+
InChIKeyMNUZIYCLGJSCEI-OPEKNORGSA-N
XLogP0.58
TPSA152.13 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8'-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The IUPAC name of 8'-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 4895536) is 8'-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3'-methylspiro[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 8'-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The canonical SMILES for 8'-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is C=CCn1c(O)c(/C=N/c2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)C2CN(C)CCN32)c(=O)[nH]c1=S.
What is the InChIKey of 8'-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The InChIKey is MNUZIYCLGJSCEI-OPEKNORGSA-N. The full InChI is InChI=1S/C24H25N7O5S/c1-3-6-31-19(33)15(18(32)26-23(31)37)11-25-14-4-5-16-13(9-14)10-24(17-12-29(2)7-8-30(16)17)20(34)27-22(36)28-21(24)35/h3-5,9,11,17,33H,1,6-8,10,12H2,2H3,(H,26,32,37)(H2,27,28,34,35,36)/b25-11+.
What are the key properties of 8'-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
8'-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3'-methylspiro[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 523.58 g/mol, XLogP of 0.58, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8'-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3'-methylspiro[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 4895536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).