(3'aR)-7'-[(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione

C25H26N6O5S — CID 136836294

IUPAC(3'aR)-7'-[(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
SMILESCN1C(=O)N(C)C(=O)C2(Cc3cc(/N=C/c4c(O)n(C5CC5)c(=S)[nH]c4=O)ccc3N3CCC[C@@H]32)C1=O
InChIInChI=1S/C25H26N6O5S/c1-28-21(34)25(22(35)29(2)24(28)36)11-13-10-14(5-8-17(13)30-9-3-4-18(25)30)26-12-16-19(32)27-23(37)31(20(16)33)15-6-7-15/h5,8,10,12,15,18,33H,3-4,6-7,9,11H2,1-2H3,(H,27,32,37)/b26-12+/t18-/m1/s1
InChIKeyHDZSNHATCAUNRE-ROJKJRQJSA-N
MW522.59 g/mol
LogP2.26
Rot. Bonds3

About (3'aR)-7'-[(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione

(3'aR)-7'-[(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione (PubChem CID 136836294) has the molecular formula C25H26N6O5S and a molecular weight of 522.59 g/mol. Its IUPAC name is (3'aR)-7'-[(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name(3'aR)-7'-[(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
PubChem CID136836294
Molecular FormulaC25H26N6O5S
Molecular Weight522.59 g/mol
Exact Mass522.17
IUPAC Name(3'aR)-7'-[(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
SMILESCN1C(=O)N(C)C(=O)C2(Cc3cc(/N=C/c4c(O)n(C5CC5)c(=S)[nH]c4=O)ccc3N3CCC[C@@H]32)C1=O
InChIInChI=1S/C25H26N6O5S/c1-28-21(34)25(22(35)29(2)24(28)36)11-13-10-14(5-8-17(13)30-9-3-4-18(25)30)26-12-16-19(32)27-23(37)31(20(16)33)15-6-7-15/h5,8,10,12,15,18,33H,3-4,6-7,9,11H2,1-2H3,(H,27,32,37)/b26-12+/t18-/m1/s1
InChIKeyHDZSNHATCAUNRE-ROJKJRQJSA-N
XLogP2.26
TPSA131.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3'aR)-7'-[(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
The IUPAC name of (3'aR)-7'-[(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione (CID 136836294) is (3'aR)-7'-[(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione.
What is the SMILES notation for (3'aR)-7'-[(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
The canonical SMILES for (3'aR)-7'-[(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione is CN1C(=O)N(C)C(=O)C2(Cc3cc(/N=C/c4c(O)n(C5CC5)c(=S)[nH]c4=O)ccc3N3CCC[C@@H]32)C1=O.
What is the InChIKey of (3'aR)-7'-[(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
The InChIKey is HDZSNHATCAUNRE-ROJKJRQJSA-N. The full InChI is InChI=1S/C25H26N6O5S/c1-28-21(34)25(22(35)29(2)24(28)36)11-13-10-14(5-8-17(13)30-9-3-4-18(25)30)26-12-16-19(32)27-23(37)31(20(16)33)15-6-7-15/h5,8,10,12,15,18,33H,3-4,6-7,9,11H2,1-2H3,(H,27,32,37)/b26-12+/t18-/m1/s1.
What are the key properties of (3'aR)-7'-[(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
(3'aR)-7'-[(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione has a molecular weight of 522.59 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR)-7'-[(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 136836294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).