7'-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione

C28H34N6O6 — CID 135651255

IUPAC7'-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
SMILESCCCCn1c(O)c(/C(CC)=N/c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)C2CCCN32)c(=O)[nH]c1=O
InChIInChI=1S/C28H34N6O6/c1-5-7-12-34-23(36)21(22(35)30-26(34)39)18(6-2)29-17-10-11-19-16(14-17)15-28(20-9-8-13-33(19)20)24(37)31(3)27(40)32(4)25(28)38/h10-11,14,20,36H,5-9,12-13,15H2,1-4H3,(H,30,35,39)/b29-18+
InChIKeyWWSHVZLVYUZHJJ-RDRPBHBLSA-N
MW550.62 g/mol
LogP2.13
Rot. Bonds6

About 7'-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione

7'-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-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 135651255) has the molecular formula C28H34N6O6 and a molecular weight of 550.62 g/mol. Its IUPAC name is 7'-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-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 Name7'-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
PubChem CID135651255
Molecular FormulaC28H34N6O6
Molecular Weight550.62 g/mol
Exact Mass550.25
IUPAC Name7'-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
SMILESCCCCn1c(O)c(/C(CC)=N/c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)C2CCCN32)c(=O)[nH]c1=O
InChIInChI=1S/C28H34N6O6/c1-5-7-12-34-23(36)21(22(35)30-26(34)39)18(6-2)29-17-10-11-19-16(14-17)15-28(20-9-8-13-33(19)20)24(37)31(3)27(40)32(4)25(28)38/h10-11,14,20,36H,5-9,12-13,15H2,1-4H3,(H,30,35,39)/b29-18+
InChIKeyWWSHVZLVYUZHJJ-RDRPBHBLSA-N
XLogP2.13
TPSA148.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.62
LogP ≤ 52.13
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'}

Analyze 7'-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7'-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-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 7'-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione (CID 135651255) is 7'-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-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 7'-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-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 7'-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione is CCCCn1c(O)c(/C(CC)=N/c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)C2CCCN32)c(=O)[nH]c1=O.
What is the InChIKey of 7'-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-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 WWSHVZLVYUZHJJ-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H34N6O6/c1-5-7-12-34-23(36)21(22(35)30-26(34)39)18(6-2)29-17-10-11-19-16(14-17)15-28(20-9-8-13-33(19)20)24(37)31(3)27(40)32(4)25(28)38/h10-11,14,20,36H,5-9,12-13,15H2,1-4H3,(H,30,35,39)/b29-18+.
What are the key properties of 7'-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
7'-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-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 550.62 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-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 135651255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).