3'-ethyl-8'-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C27H33N7O6 — CID 135651555

IUPAC3'-ethyl-8'-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESCCN1CCN2c3ccc(/N=C/c4c(O)n(C(C)C)c(=O)[nH]c4=O)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)C2C1
InChIInChI=1S/C27H33N7O6/c1-6-32-9-10-33-19-8-7-17(28-13-18-21(35)29-25(39)34(15(2)3)22(18)36)11-16(19)12-27(20(33)14-32)23(37)30(4)26(40)31(5)24(27)38/h7-8,11,13,15,20,36H,6,9-10,12,14H2,1-5H3,(H,29,35,39)/b28-13+
InChIKeyXEQYINOQSAKASG-XODNFHPESA-N
MW551.60 g/mol
LogP0.68
Rot. Bonds4

About 3'-ethyl-8'-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

3'-ethyl-8'-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 135651555) has the molecular formula C27H33N7O6 and a molecular weight of 551.60 g/mol. Its IUPAC name is 3'-ethyl-8'-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name3'-ethyl-8'-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
PubChem CID135651555
Molecular FormulaC27H33N7O6
Molecular Weight551.60 g/mol
Exact Mass551.25
IUPAC Name3'-ethyl-8'-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESCCN1CCN2c3ccc(/N=C/c4c(O)n(C(C)C)c(=O)[nH]c4=O)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)C2C1
InChIInChI=1S/C27H33N7O6/c1-6-32-9-10-33-19-8-7-17(28-13-18-21(35)29-25(39)34(15(2)3)22(18)36)11-16(19)12-27(20(33)14-32)23(37)30(4)26(40)31(5)24(27)38/h7-8,11,13,15,20,36H,6,9-10,12,14H2,1-5H3,(H,29,35,39)/b28-13+
InChIKeyXEQYINOQSAKASG-XODNFHPESA-N
XLogP0.68
TPSA151.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.60
LogP ≤ 50.68
H-Bond Donors ≤ 52
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 3'-ethyl-8'-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The IUPAC name of 3'-ethyl-8'-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 135651555) is 3'-ethyl-8'-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[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 3'-ethyl-8'-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The canonical SMILES for 3'-ethyl-8'-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is CCN1CCN2c3ccc(/N=C/c4c(O)n(C(C)C)c(=O)[nH]c4=O)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)C2C1.
What is the InChIKey of 3'-ethyl-8'-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The InChIKey is XEQYINOQSAKASG-XODNFHPESA-N. The full InChI is InChI=1S/C27H33N7O6/c1-6-32-9-10-33-19-8-7-17(28-13-18-21(35)29-25(39)34(15(2)3)22(18)36)11-16(19)12-27(20(33)14-32)23(37)30(4)26(40)31(5)24(27)38/h7-8,11,13,15,20,36H,6,9-10,12,14H2,1-5H3,(H,29,35,39)/b28-13+.
What are the key properties of 3'-ethyl-8'-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
3'-ethyl-8'-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[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 551.60 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-ethyl-8'-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[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 135651555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).