(4'aR)-3'-ethyl-8'-[(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-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

C27H31N7O6 — CID 136695978

IUPAC(4'aR)-3'-ethyl-8'-[(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-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
SMILESC=CCn1c(O)c(/C=N/c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CN(CC)CCN32)c(=O)[nH]c1=O
InChIInChI=1S/C27H31N7O6/c1-5-9-34-22(36)18(21(35)29-25(34)39)14-28-17-7-8-19-16(12-17)13-27(20-15-32(6-2)10-11-33(19)20)23(37)30(3)26(40)31(4)24(27)38/h5,7-8,12,14,20,36H,1,6,9-11,13,15H2,2-4H3,(H,29,35,39)/b28-14+/t20-/m0/s1
InChIKeyGNSGIMLFGZGEDK-CZMJTDGBSA-N
MW549.59 g/mol
LogP0.28
Rot. Bonds5

About (4'aR)-3'-ethyl-8'-[(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-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

(4'aR)-3'-ethyl-8'-[(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-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 136695978) has the molecular formula C27H31N7O6 and a molecular weight of 549.59 g/mol. Its IUPAC name is (4'aR)-3'-ethyl-8'-[(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-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 Name(4'aR)-3'-ethyl-8'-[(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-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 CID136695978
Molecular FormulaC27H31N7O6
Molecular Weight549.59 g/mol
Exact Mass549.23
IUPAC Name(4'aR)-3'-ethyl-8'-[(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-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
SMILESC=CCn1c(O)c(/C=N/c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CN(CC)CCN32)c(=O)[nH]c1=O
InChIInChI=1S/C27H31N7O6/c1-5-9-34-22(36)18(21(35)29-25(34)39)14-28-17-7-8-19-16(12-17)13-27(20-15-32(6-2)10-11-33(19)20)23(37)30(3)26(40)31(4)24(27)38/h5,7-8,12,14,20,36H,1,6,9-11,13,15H2,2-4H3,(H,29,35,39)/b28-14+/t20-/m0/s1
InChIKeyGNSGIMLFGZGEDK-CZMJTDGBSA-N
XLogP0.28
TPSA151.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.59
LogP ≤ 50.28
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4'aR)-3'-ethyl-8'-[(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-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 (4'aR)-3'-ethyl-8'-[(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-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 136695978) is (4'aR)-3'-ethyl-8'-[(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-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 (4'aR)-3'-ethyl-8'-[(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-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 (4'aR)-3'-ethyl-8'-[(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-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 C=CCn1c(O)c(/C=N/c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CN(CC)CCN32)c(=O)[nH]c1=O.
What is the InChIKey of (4'aR)-3'-ethyl-8'-[(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-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 GNSGIMLFGZGEDK-CZMJTDGBSA-N. The full InChI is InChI=1S/C27H31N7O6/c1-5-9-34-22(36)18(21(35)29-25(34)39)14-28-17-7-8-19-16(12-17)13-27(20-15-32(6-2)10-11-33(19)20)23(37)30(3)26(40)31(4)24(27)38/h5,7-8,12,14,20,36H,1,6,9-11,13,15H2,2-4H3,(H,29,35,39)/b28-14+/t20-/m0/s1.
What are the key properties of (4'aR)-3'-ethyl-8'-[(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-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?
(4'aR)-3'-ethyl-8'-[(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-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 549.59 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aR)-3'-ethyl-8'-[(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-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 136695978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).