6,7,8,9-tetrahydropyrimido[4,5-b]quinoline-2-carboxylic acid

C12H11N3O2 — CID 96601428

IUPAC6,7,8,9-tetrahydropyrimido[4,5-b]quinoline-2-carboxylic acid
SMILESO=C(O)c1ncc2cc3c(nc2n1)CCCC3
InChIInChI=1S/C12H11N3O2/c16-12(17)11-13-6-8-5-7-3-1-2-4-9(7)14-10(8)15-11/h5-6H,1-4H2,(H,16,17)
InChIKeyNPNIFUWYXUIKGN-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.60
Rot. Bonds1

About 6,7,8,9-tetrahydropyrimido[4,5-b]quinoline-2-carboxylic acid

6,7,8,9-tetrahydropyrimido[4,5-b]quinoline-2-carboxylic acid (PubChem CID 96601428) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 6,7,8,9-tetrahydropyrimido[4,5-b]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name6,7,8,9-tetrahydropyrimido[4,5-b]quinoline-2-carboxylic acid
PubChem CID96601428
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name6,7,8,9-tetrahydropyrimido[4,5-b]quinoline-2-carboxylic acid
SMILESO=C(O)c1ncc2cc3c(nc2n1)CCCC3
InChIInChI=1S/C12H11N3O2/c16-12(17)11-13-6-8-5-7-3-1-2-4-9(7)14-10(8)15-11/h5-6H,1-4H2,(H,16,17)
InChIKeyNPNIFUWYXUIKGN-UHFFFAOYSA-N
XLogP1.60
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7,8,9-tetrahydropyrimido[4,5-b]quinoline-2-carboxylic acid?
The IUPAC name of 6,7,8,9-tetrahydropyrimido[4,5-b]quinoline-2-carboxylic acid (CID 96601428) is 6,7,8,9-tetrahydropyrimido[4,5-b]quinoline-2-carboxylic acid.
What is the SMILES notation for 6,7,8,9-tetrahydropyrimido[4,5-b]quinoline-2-carboxylic acid?
The canonical SMILES for 6,7,8,9-tetrahydropyrimido[4,5-b]quinoline-2-carboxylic acid is O=C(O)c1ncc2cc3c(nc2n1)CCCC3.
What is the InChIKey of 6,7,8,9-tetrahydropyrimido[4,5-b]quinoline-2-carboxylic acid?
The InChIKey is NPNIFUWYXUIKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c16-12(17)11-13-6-8-5-7-3-1-2-4-9(7)14-10(8)15-11/h5-6H,1-4H2,(H,16,17).
What are the key properties of 6,7,8,9-tetrahydropyrimido[4,5-b]quinoline-2-carboxylic acid?
6,7,8,9-tetrahydropyrimido[4,5-b]quinoline-2-carboxylic acid has a molecular weight of 229.24 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,9-tetrahydropyrimido[4,5-b]quinoline-2-carboxylic acid is sourced from PubChem (CID 96601428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).