(4'aS)-3'-ethyl-8'-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C24H27N7O6 — CID 137030630

IUPAC(4'aS)-3'-ethyl-8'-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]spiro[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(=O)n(C)c4=O)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2C1
InChIInChI=1S/C24H27N7O6/c1-4-30-7-8-31-16-6-5-14(25-11-15-18(32)28(2)23(37)29(3)19(15)33)9-13(16)10-24(17(31)12-30)20(34)26-22(36)27-21(24)35/h5-6,9,11,17,32H,4,7-8,10,12H2,1-3H3,(H2,26,27,34,35,36)/b25-11+/t17-/m1/s1
InChIKeyQIVQBYZHLVTOBY-LHSRNITLSA-N
MW509.52 g/mol
LogP-1.04
Rot. Bonds3

About (4'aS)-3'-ethyl-8'-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

(4'aS)-3'-ethyl-8'-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 137030630) has the molecular formula C24H27N7O6 and a molecular weight of 509.52 g/mol. Its IUPAC name is (4'aS)-3'-ethyl-8'-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]spiro[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)-3'-ethyl-8'-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
PubChem CID137030630
Molecular FormulaC24H27N7O6
Molecular Weight509.52 g/mol
Exact Mass509.20
IUPAC Name(4'aS)-3'-ethyl-8'-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]spiro[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(=O)n(C)c4=O)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2C1
InChIInChI=1S/C24H27N7O6/c1-4-30-7-8-31-16-6-5-14(25-11-15-18(32)28(2)23(37)29(3)19(15)33)9-13(16)10-24(17(31)12-30)20(34)26-22(36)27-21(24)35/h5-6,9,11,17,32H,4,7-8,10,12H2,1-3H3,(H2,26,27,34,35,36)/b25-11+/t17-/m1/s1
InChIKeyQIVQBYZHLVTOBY-LHSRNITLSA-N
XLogP-1.04
TPSA158.34 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.52
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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)-3'-ethyl-8'-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]spiro[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)-3'-ethyl-8'-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 137030630) is (4'aS)-3'-ethyl-8'-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]spiro[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)-3'-ethyl-8'-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]spiro[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)-3'-ethyl-8'-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]spiro[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(=O)n(C)c4=O)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2C1.
What is the InChIKey of (4'aS)-3'-ethyl-8'-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The InChIKey is QIVQBYZHLVTOBY-LHSRNITLSA-N. The full InChI is InChI=1S/C24H27N7O6/c1-4-30-7-8-31-16-6-5-14(25-11-15-18(32)28(2)23(37)29(3)19(15)33)9-13(16)10-24(17(31)12-30)20(34)26-22(36)27-21(24)35/h5-6,9,11,17,32H,4,7-8,10,12H2,1-3H3,(H2,26,27,34,35,36)/b25-11+/t17-/m1/s1.
What are the key properties of (4'aS)-3'-ethyl-8'-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
(4'aS)-3'-ethyl-8'-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]spiro[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 -1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS)-3'-ethyl-8'-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]spiro[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 137030630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).