2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid

C15H20N4O2 — CID 81424395

IUPAC2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
SMILESO=C(O)C1CCc2nc(C3CN4CCN3CC4)ncc2C1
InChIInChI=1S/C15H20N4O2/c20-15(21)10-1-2-12-11(7-10)8-16-14(17-12)13-9-18-3-5-19(13)6-4-18/h8,10,13H,1-7,9H2,(H,20,21)
InChIKeyJXWJCOKUJRUTLR-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.34
Rot. Bonds2

About 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid

2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid (PubChem CID 81424395) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid.

Molecular Properties

Compound Name2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
PubChem CID81424395
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
SMILESO=C(O)C1CCc2nc(C3CN4CCN3CC4)ncc2C1
InChIInChI=1S/C15H20N4O2/c20-15(21)10-1-2-12-11(7-10)8-16-14(17-12)13-9-18-3-5-19(13)6-4-18/h8,10,13H,1-7,9H2,(H,20,21)
InChIKeyJXWJCOKUJRUTLR-UHFFFAOYSA-N
XLogP0.34
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid with MolForge

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Related Compounds

2-propan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
CID 66686629
2-(3-ethylcyclohexyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
CID 81424540
2-(3-methylbutyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
CID 81423558
2-butan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
CID 81423692
2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
CID 81423489
2-(4-ethylphenyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
CID 81424400
1-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methylpyrimidin-5-yl]ethanol
CID 79974195
2-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazoline-7-carboxylic acid
CID 83290534
2-cyclopentyl-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 92567872
2-methyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid
CID 82409111
N-(benzenesulfonyl)-2-cyclopropyl-5,6,7,8-tetrahydroquinazoline-6-carboxamide
CID 166268740
2-(3-ethyl-2-pyridinyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
CID 82733096

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The IUPAC name of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid (CID 81424395) is 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid.
What is the SMILES notation for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The canonical SMILES for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid is O=C(O)C1CCc2nc(C3CN4CCN3CC4)ncc2C1.
What is the InChIKey of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The InChIKey is JXWJCOKUJRUTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c20-15(21)10-1-2-12-11(7-10)8-16-14(17-12)13-9-18-3-5-19(13)6-4-18/h8,10,13H,1-7,9H2,(H,20,21).
What are the key properties of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid is sourced from PubChem (CID 81424395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).