7'-[[6-hydroxy-1-(4-methylpentyl)-2,4-dioxopyrimidin-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

C28H34N6O6 — CID 135651365

IUPAC7'-[[6-hydroxy-1-(4-methylpentyl)-2,4-dioxopyrimidin-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
SMILESCC(C)CCCn1c(O)c(/C=N/c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)C2CCCN32)c(=O)[nH]c1=O
InChIInChI=1S/C28H34N6O6/c1-16(2)7-5-12-34-23(36)19(22(35)30-26(34)39)15-29-18-9-10-20-17(13-18)14-28(21-8-6-11-33(20)21)24(37)31(3)27(40)32(4)25(28)38/h9-10,13,15-16,21,36H,5-8,11-12,14H2,1-4H3,(H,30,35,39)/b29-15+
InChIKeyYGHVYHZCOQNTJQ-WKULSOCRSA-N
MW550.62 g/mol
LogP1.99
Rot. Bonds6

About 7'-[[6-hydroxy-1-(4-methylpentyl)-2,4-dioxopyrimidin-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

7'-[[6-hydroxy-1-(4-methylpentyl)-2,4-dioxopyrimidin-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 135651365) has the molecular formula C28H34N6O6 and a molecular weight of 550.62 g/mol. Its IUPAC name is 7'-[[6-hydroxy-1-(4-methylpentyl)-2,4-dioxopyrimidin-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 Name7'-[[6-hydroxy-1-(4-methylpentyl)-2,4-dioxopyrimidin-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 CID135651365
Molecular FormulaC28H34N6O6
Molecular Weight550.62 g/mol
Exact Mass550.25
IUPAC Name7'-[[6-hydroxy-1-(4-methylpentyl)-2,4-dioxopyrimidin-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
SMILESCC(C)CCCn1c(O)c(/C=N/c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)C2CCCN32)c(=O)[nH]c1=O
InChIInChI=1S/C28H34N6O6/c1-16(2)7-5-12-34-23(36)19(22(35)30-26(34)39)15-29-18-9-10-20-17(13-18)14-28(21-8-6-11-33(20)21)24(37)31(3)27(40)32(4)25(28)38/h9-10,13,15-16,21,36H,5-8,11-12,14H2,1-4H3,(H,30,35,39)/b29-15+
InChIKeyYGHVYHZCOQNTJQ-WKULSOCRSA-N
XLogP1.99
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 ≤ 51.99
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'-[[6-hydroxy-1-(4-methylpentyl)-2,4-dioxopyrimidin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7'-[[6-hydroxy-1-(4-methylpentyl)-2,4-dioxopyrimidin-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 7'-[[6-hydroxy-1-(4-methylpentyl)-2,4-dioxopyrimidin-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 135651365) is 7'-[[6-hydroxy-1-(4-methylpentyl)-2,4-dioxopyrimidin-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 7'-[[6-hydroxy-1-(4-methylpentyl)-2,4-dioxopyrimidin-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 7'-[[6-hydroxy-1-(4-methylpentyl)-2,4-dioxopyrimidin-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 CC(C)CCCn1c(O)c(/C=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'-[[6-hydroxy-1-(4-methylpentyl)-2,4-dioxopyrimidin-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 YGHVYHZCOQNTJQ-WKULSOCRSA-N. The full InChI is InChI=1S/C28H34N6O6/c1-16(2)7-5-12-34-23(36)19(22(35)30-26(34)39)15-29-18-9-10-20-17(13-18)14-28(21-8-6-11-33(20)21)24(37)31(3)27(40)32(4)25(28)38/h9-10,13,15-16,21,36H,5-8,11-12,14H2,1-4H3,(H,30,35,39)/b29-15+.
What are the key properties of 7'-[[6-hydroxy-1-(4-methylpentyl)-2,4-dioxopyrimidin-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?
7'-[[6-hydroxy-1-(4-methylpentyl)-2,4-dioxopyrimidin-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 550.62 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-[[6-hydroxy-1-(4-methylpentyl)-2,4-dioxopyrimidin-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 135651365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).