2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione

C17H19NO4 — CID 11335625

IUPAC2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione
SMILESCC1(C)OC(=O)C2(Cc3ccccc3N3CCCC32)C(=O)O1
InChIInChI=1S/C17H19NO4/c1-16(2)21-14(19)17(15(20)22-16)10-11-6-3-4-7-12(11)18-9-5-8-13(17)18/h3-4,6-7,13H,5,8-10H2,1-2H3
InChIKeyDVAMERGNMXBEAT-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.03
Rot. Bonds

About 2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione

2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione (PubChem CID 11335625) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione.

Molecular Properties

Compound Name2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione
PubChem CID11335625
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione
SMILESCC1(C)OC(=O)C2(Cc3ccccc3N3CCCC32)C(=O)O1
InChIInChI=1S/C17H19NO4/c1-16(2)21-14(19)17(15(20)22-16)10-11-6-3-4-7-12(11)18-9-5-8-13(17)18/h3-4,6-7,13H,5,8-10H2,1-2H3
InChIKeyDVAMERGNMXBEAT-UHFFFAOYSA-N
XLogP2.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione?
The IUPAC name of 2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione (CID 11335625) is 2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione.
What is the SMILES notation for 2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione?
The canonical SMILES for 2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione is CC1(C)OC(=O)C2(Cc3ccccc3N3CCCC32)C(=O)O1.
What is the InChIKey of 2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione?
The InChIKey is DVAMERGNMXBEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-16(2)21-14(19)17(15(20)22-16)10-11-6-3-4-7-12(11)18-9-5-8-13(17)18/h3-4,6-7,13H,5,8-10H2,1-2H3.
What are the key properties of 2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione?
2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione has a molecular weight of 301.34 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione is sourced from PubChem (CID 11335625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).