7'-[(1-cyclohexyl-6-hydroxy-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

C28H32N6O6 — CID 4972261

IUPAC7'-[(1-cyclohexyl-6-hydroxy-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
SMILESCN1C(=O)N(C)C(=O)C2(Cc3cc(/N=C/c4c(O)n(C5CCCCC5)c(=O)[nH]c4=O)ccc3N3CCCC32)C1=O
InChIInChI=1S/C28H32N6O6/c1-31-24(37)28(25(38)32(2)27(31)40)14-16-13-17(10-11-20(16)33-12-6-9-21(28)33)29-15-19-22(35)30-26(39)34(23(19)36)18-7-4-3-5-8-18/h10-11,13,15,18,21,36H,3-9,12,14H2,1-2H3,(H,30,35,39)/b29-15+
InChIKeyVISOOAMKVSQHSM-WKULSOCRSA-N
MW548.60 g/mol
LogP2.06
Rot. Bonds3

About 7'-[(1-cyclohexyl-6-hydroxy-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'-[(1-cyclohexyl-6-hydroxy-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 4972261) has the molecular formula C28H32N6O6 and a molecular weight of 548.60 g/mol. Its IUPAC name is 7'-[(1-cyclohexyl-6-hydroxy-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'-[(1-cyclohexyl-6-hydroxy-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 CID4972261
Molecular FormulaC28H32N6O6
Molecular Weight548.60 g/mol
Exact Mass548.24
IUPAC Name7'-[(1-cyclohexyl-6-hydroxy-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
SMILESCN1C(=O)N(C)C(=O)C2(Cc3cc(/N=C/c4c(O)n(C5CCCCC5)c(=O)[nH]c4=O)ccc3N3CCCC32)C1=O
InChIInChI=1S/C28H32N6O6/c1-31-24(37)28(25(38)32(2)27(31)40)14-16-13-17(10-11-20(16)33-12-6-9-21(28)33)29-15-19-22(35)30-26(39)34(23(19)36)18-7-4-3-5-8-18/h10-11,13,15,18,21,36H,3-9,12,14H2,1-2H3,(H,30,35,39)/b29-15+
InChIKeyVISOOAMKVSQHSM-WKULSOCRSA-N
XLogP2.06
TPSA148.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.60
LogP ≤ 52.06
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-cyclohexyl-6-hydroxy-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'-[(1-cyclohexyl-6-hydroxy-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'-[(1-cyclohexyl-6-hydroxy-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 4972261) is 7'-[(1-cyclohexyl-6-hydroxy-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'-[(1-cyclohexyl-6-hydroxy-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'-[(1-cyclohexyl-6-hydroxy-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 CN1C(=O)N(C)C(=O)C2(Cc3cc(/N=C/c4c(O)n(C5CCCCC5)c(=O)[nH]c4=O)ccc3N3CCCC32)C1=O.
What is the InChIKey of 7'-[(1-cyclohexyl-6-hydroxy-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 VISOOAMKVSQHSM-WKULSOCRSA-N. The full InChI is InChI=1S/C28H32N6O6/c1-31-24(37)28(25(38)32(2)27(31)40)14-16-13-17(10-11-20(16)33-12-6-9-21(28)33)29-15-19-22(35)30-26(39)34(23(19)36)18-7-4-3-5-8-18/h10-11,13,15,18,21,36H,3-9,12,14H2,1-2H3,(H,30,35,39)/b29-15+.
What are the key properties of 7'-[(1-cyclohexyl-6-hydroxy-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'-[(1-cyclohexyl-6-hydroxy-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 548.60 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-[(1-cyclohexyl-6-hydroxy-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 4972261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).