7'-[(1-butyl-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

C26H30N6O6 — CID 4974466

IUPAC7'-[(1-butyl-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
SMILESCCCCn1c(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/C26H30N6O6/c1-4-5-10-32-21(34)17(20(33)28-24(32)37)14-27-16-8-9-18-15(12-16)13-26(19-7-6-11-31(18)19)22(35)29(2)25(38)30(3)23(26)36/h8-9,12,14,19,34H,4-7,10-11,13H2,1-3H3,(H,28,33,37)/b27-14+
InChIKeyQGYZUGBYOCLUGW-MZJWZYIUSA-N
MW522.56 g/mol
LogP1.35
Rot. Bonds5

About 7'-[(1-butyl-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-butyl-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 4974466) has the molecular formula C26H30N6O6 and a molecular weight of 522.56 g/mol. Its IUPAC name is 7'-[(1-butyl-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-butyl-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 CID4974466
Molecular FormulaC26H30N6O6
Molecular Weight522.56 g/mol
Exact Mass522.22
IUPAC Name7'-[(1-butyl-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
SMILESCCCCn1c(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/C26H30N6O6/c1-4-5-10-32-21(34)17(20(33)28-24(32)37)14-27-16-8-9-18-15(12-16)13-26(19-7-6-11-31(18)19)22(35)29(2)25(38)30(3)23(26)36/h8-9,12,14,19,34H,4-7,10-11,13H2,1-3H3,(H,28,33,37)/b27-14+
InChIKeyQGYZUGBYOCLUGW-MZJWZYIUSA-N
XLogP1.35
TPSA148.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 51.35
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-butyl-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-butyl-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-butyl-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 4974466) is 7'-[(1-butyl-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-butyl-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-butyl-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 CCCCn1c(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'-[(1-butyl-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 QGYZUGBYOCLUGW-MZJWZYIUSA-N. The full InChI is InChI=1S/C26H30N6O6/c1-4-5-10-32-21(34)17(20(33)28-24(32)37)14-27-16-8-9-18-15(12-16)13-26(19-7-6-11-31(18)19)22(35)29(2)25(38)30(3)23(26)36/h8-9,12,14,19,34H,4-7,10-11,13H2,1-3H3,(H,28,33,37)/b27-14+.
What are the key properties of 7'-[(1-butyl-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-butyl-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 522.56 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-[(1-butyl-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 4974466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).