(4'aS)-8'-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-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

C24H27N7O6 — CID 135909112

IUPAC(4'aS)-8'-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-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
SMILESCC(C)n1c(O)c(/C=N/c2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2CN(C)CCN32)c(=O)[nH]c1=O
InChIInChI=1S/C24H27N7O6/c1-12(2)31-19(33)15(18(32)26-23(31)37)10-25-14-4-5-16-13(8-14)9-24(17-11-29(3)6-7-30(16)17)20(34)27-22(36)28-21(24)35/h4-5,8,10,12,17,33H,6-7,9,11H2,1-3H3,(H,26,32,37)(H2,27,28,34,35,36)/b25-10+/t17-/m1/s1
InChIKeyFHTPDGSJPUOGDG-JCKPISHISA-N
MW509.52 g/mol
LogP-0.40
Rot. Bonds3

About (4'aS)-8'-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-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

(4'aS)-8'-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-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 135909112) has the molecular formula C24H27N7O6 and a molecular weight of 509.52 g/mol. Its IUPAC name is (4'aS)-8'-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-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 Name(4'aS)-8'-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-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 CID135909112
Molecular FormulaC24H27N7O6
Molecular Weight509.52 g/mol
Exact Mass509.20
IUPAC Name(4'aS)-8'-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-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
SMILESCC(C)n1c(O)c(/C=N/c2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2CN(C)CCN32)c(=O)[nH]c1=O
InChIInChI=1S/C24H27N7O6/c1-12(2)31-19(33)15(18(32)26-23(31)37)10-25-14-4-5-16-13(8-14)9-24(17-11-29(3)6-7-30(16)17)20(34)27-22(36)28-21(24)35/h4-5,8,10,12,17,33H,6-7,9,11H2,1-3H3,(H,26,32,37)(H2,27,28,34,35,36)/b25-10+/t17-/m1/s1
InChIKeyFHTPDGSJPUOGDG-JCKPISHISA-N
XLogP-0.40
TPSA169.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 5-0.40
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'}

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Frequently Asked Questions

What is the IUPAC name of (4'aS)-8'-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-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 (4'aS)-8'-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-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 135909112) is (4'aS)-8'-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-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 (4'aS)-8'-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-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 (4'aS)-8'-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-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 CC(C)n1c(O)c(/C=N/c2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2CN(C)CCN32)c(=O)[nH]c1=O.
What is the InChIKey of (4'aS)-8'-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-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 FHTPDGSJPUOGDG-JCKPISHISA-N. The full InChI is InChI=1S/C24H27N7O6/c1-12(2)31-19(33)15(18(32)26-23(31)37)10-25-14-4-5-16-13(8-14)9-24(17-11-29(3)6-7-30(16)17)20(34)27-22(36)28-21(24)35/h4-5,8,10,12,17,33H,6-7,9,11H2,1-3H3,(H,26,32,37)(H2,27,28,34,35,36)/b25-10+/t17-/m1/s1.
What are the key properties of (4'aS)-8'-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-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?
(4'aS)-8'-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-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 509.52 g/mol, XLogP of -0.40, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS)-8'-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-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 135909112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).