6-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-3-carbonyl)-5-methyl-5-azaspiro[2.5]octane-7-carboxylic acid

C22H29N3O3 — CID 142757432

IUPAC6-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-3-carbonyl)-5-methyl-5-azaspiro[2.5]octane-7-carboxylic acid
SMILESCN1CC2(CC2)CC(C(=O)O)C1C(=O)N1CCN2c3ccccc3CCC2C1
InChIInChI=1S/C22H29N3O3/c1-23-14-22(8-9-22)12-17(21(27)28)19(23)20(26)24-10-11-25-16(13-24)7-6-15-4-2-3-5-18(15)25/h2-5,16-17,19H,6-14H2,1H3,(H,27,28)
InChIKeyIDQCBYYIVZNNMR-UHFFFAOYSA-N
MW383.49 g/mol
LogP1.84
Rot. Bonds2

About 6-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-3-carbonyl)-5-methyl-5-azaspiro[2.5]octane-7-carboxylic acid

6-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-3-carbonyl)-5-methyl-5-azaspiro[2.5]octane-7-carboxylic acid (PubChem CID 142757432) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 6-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-3-carbonyl)-5-methyl-5-azaspiro[2.5]octane-7-carboxylic acid.

Molecular Properties

Compound Name6-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-3-carbonyl)-5-methyl-5-azaspiro[2.5]octane-7-carboxylic acid
PubChem CID142757432
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name6-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-3-carbonyl)-5-methyl-5-azaspiro[2.5]octane-7-carboxylic acid
SMILESCN1CC2(CC2)CC(C(=O)O)C1C(=O)N1CCN2c3ccccc3CCC2C1
InChIInChI=1S/C22H29N3O3/c1-23-14-22(8-9-22)12-17(21(27)28)19(23)20(26)24-10-11-25-16(13-24)7-6-15-4-2-3-5-18(15)25/h2-5,16-17,19H,6-14H2,1H3,(H,27,28)
InChIKeyIDQCBYYIVZNNMR-UHFFFAOYSA-N
XLogP1.84
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-3-carbonyl)-5-methyl-5-azaspiro[2.5]octane-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-3-carbonyl)-5-methyl-5-azaspiro[2.5]octane-7-carboxylic acid?
The IUPAC name of 6-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-3-carbonyl)-5-methyl-5-azaspiro[2.5]octane-7-carboxylic acid (CID 142757432) is 6-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-3-carbonyl)-5-methyl-5-azaspiro[2.5]octane-7-carboxylic acid.
What is the SMILES notation for 6-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-3-carbonyl)-5-methyl-5-azaspiro[2.5]octane-7-carboxylic acid?
The canonical SMILES for 6-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-3-carbonyl)-5-methyl-5-azaspiro[2.5]octane-7-carboxylic acid is CN1CC2(CC2)CC(C(=O)O)C1C(=O)N1CCN2c3ccccc3CCC2C1.
What is the InChIKey of 6-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-3-carbonyl)-5-methyl-5-azaspiro[2.5]octane-7-carboxylic acid?
The InChIKey is IDQCBYYIVZNNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-23-14-22(8-9-22)12-17(21(27)28)19(23)20(26)24-10-11-25-16(13-24)7-6-15-4-2-3-5-18(15)25/h2-5,16-17,19H,6-14H2,1H3,(H,27,28).
What are the key properties of 6-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-3-carbonyl)-5-methyl-5-azaspiro[2.5]octane-7-carboxylic acid?
6-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-3-carbonyl)-5-methyl-5-azaspiro[2.5]octane-7-carboxylic acid has a molecular weight of 383.49 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-3-carbonyl)-5-methyl-5-azaspiro[2.5]octane-7-carboxylic acid is sourced from PubChem (CID 142757432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).