(4R,9aR)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-8-carboxylic acid

C19H21N5O2 — CID 155192440

IUPAC(4R,9aR)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-8-carboxylic acid
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2CN(C(=O)O)CCN21
InChIInChI=1S/C19H21N5O2/c1-13-10-23(12-15-11-22(19(25)26)7-8-24(13)15)17-5-4-14(9-20)18-16(17)3-2-6-21-18/h2-6,13,15H,7-8,10-12H2,1H3,(H,25,26)/t13-,15+/m1/s1
InChIKeyZWGXUCUAXPGYJD-HIFRSBDPSA-N
MW351.41 g/mol
LogP1.98
Rot. Bonds1

About (4R,9aR)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-8-carboxylic acid

(4R,9aR)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-8-carboxylic acid (PubChem CID 155192440) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is (4R,9aR)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-8-carboxylic acid.

Molecular Properties

Compound Name(4R,9aR)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-8-carboxylic acid
PubChem CID155192440
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name(4R,9aR)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-8-carboxylic acid
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2CN(C(=O)O)CCN21
InChIInChI=1S/C19H21N5O2/c1-13-10-23(12-15-11-22(19(25)26)7-8-24(13)15)17-5-4-14(9-20)18-16(17)3-2-6-21-18/h2-6,13,15H,7-8,10-12H2,1H3,(H,25,26)/t13-,15+/m1/s1
InChIKeyZWGXUCUAXPGYJD-HIFRSBDPSA-N
XLogP1.98
TPSA83.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R,9aR)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,9aR)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-8-carboxylic acid?
The IUPAC name of (4R,9aR)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-8-carboxylic acid (CID 155192440) is (4R,9aR)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-8-carboxylic acid.
What is the SMILES notation for (4R,9aR)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-8-carboxylic acid?
The canonical SMILES for (4R,9aR)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-8-carboxylic acid is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2CN(C(=O)O)CCN21.
What is the InChIKey of (4R,9aR)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-8-carboxylic acid?
The InChIKey is ZWGXUCUAXPGYJD-HIFRSBDPSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-13-10-23(12-15-11-22(19(25)26)7-8-24(13)15)17-5-4-14(9-20)18-16(17)3-2-6-21-18/h2-6,13,15H,7-8,10-12H2,1H3,(H,25,26)/t13-,15+/m1/s1.
What are the key properties of (4R,9aR)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-8-carboxylic acid?
(4R,9aR)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-8-carboxylic acid has a molecular weight of 351.41 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,9aR)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-8-carboxylic acid is sourced from PubChem (CID 155192440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).