3-butyl-4-oxopyrimido[4,5-b]quinoline-2-carboxylic acid

C16H15N3O3 — CID 22752854

IUPAC3-butyl-4-oxopyrimido[4,5-b]quinoline-2-carboxylic acid
SMILESCCCCn1c(C(=O)O)nc2nc3ccccc3cc2c1=O
InChIInChI=1S/C16H15N3O3/c1-2-3-8-19-14(16(21)22)18-13-11(15(19)20)9-10-6-4-5-7-12(10)17-13/h4-7,9H,2-3,8H2,1H3,(H,21,22)
InChIKeyFQQSFDAILHTUAS-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.44
Rot. Bonds4

About 3-butyl-4-oxopyrimido[4,5-b]quinoline-2-carboxylic acid

3-butyl-4-oxopyrimido[4,5-b]quinoline-2-carboxylic acid (PubChem CID 22752854) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-butyl-4-oxopyrimido[4,5-b]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name3-butyl-4-oxopyrimido[4,5-b]quinoline-2-carboxylic acid
PubChem CID22752854
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name3-butyl-4-oxopyrimido[4,5-b]quinoline-2-carboxylic acid
SMILESCCCCn1c(C(=O)O)nc2nc3ccccc3cc2c1=O
InChIInChI=1S/C16H15N3O3/c1-2-3-8-19-14(16(21)22)18-13-11(15(19)20)9-10-6-4-5-7-12(10)17-13/h4-7,9H,2-3,8H2,1H3,(H,21,22)
InChIKeyFQQSFDAILHTUAS-UHFFFAOYSA-N
XLogP2.44
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-oxopyrimido[4,5-b]quinoline-2-carboxylic acid?
The IUPAC name of 3-butyl-4-oxopyrimido[4,5-b]quinoline-2-carboxylic acid (CID 22752854) is 3-butyl-4-oxopyrimido[4,5-b]quinoline-2-carboxylic acid.
What is the SMILES notation for 3-butyl-4-oxopyrimido[4,5-b]quinoline-2-carboxylic acid?
The canonical SMILES for 3-butyl-4-oxopyrimido[4,5-b]quinoline-2-carboxylic acid is CCCCn1c(C(=O)O)nc2nc3ccccc3cc2c1=O.
What is the InChIKey of 3-butyl-4-oxopyrimido[4,5-b]quinoline-2-carboxylic acid?
The InChIKey is FQQSFDAILHTUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-2-3-8-19-14(16(21)22)18-13-11(15(19)20)9-10-6-4-5-7-12(10)17-13/h4-7,9H,2-3,8H2,1H3,(H,21,22).
What are the key properties of 3-butyl-4-oxopyrimido[4,5-b]quinoline-2-carboxylic acid?
3-butyl-4-oxopyrimido[4,5-b]quinoline-2-carboxylic acid has a molecular weight of 297.31 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-oxopyrimido[4,5-b]quinoline-2-carboxylic acid is sourced from PubChem (CID 22752854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).