5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile;5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile;tert-butyl 4-[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate

C88H101BrN18O4 — CID 167686151

About 5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile;5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile;tert-butyl 4-[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate

5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile;5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile;tert-butyl 4-[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate (PubChem CID 167686151) has the molecular formula C88H101BrN18O4 and a molecular weight of 1554.80 g/mol. Its IUPAC name is 5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile;5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile;tert-butyl 4-[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: 5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile;5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile;tert-butyl 4-[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 167686151
• Molecular Formula: C88H101BrN18O4
• Molecular Weight: 1554.80 g/mol
• Exact Mass: 1552.74
• IUPAC Name: 5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile;5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile;tert-butyl 4-[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1Cc2cccc(Br)c2C1.C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2CN(c3cccc4c3CN(C(=O)OC(C)(C)C)C4)CCN21.C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2CN(c3cccc4c3CNC4)CCN21.C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2CNCCN21
• InChI: InChI=1S/C31H36N6O2.C26H28N6.C18H21N5.C13H16BrNO2/c1-21-16-35(28-11-10-22(15-32)29-25(28)8-6-12-33-29)19-24-18-34(13-14-37(21)24)27-9-5-7-23-17-36(20-26(23)27)30(38)39-31(2,3)4;1-18-15-31(25-8-7-19(12-27)26-22(25)5-3-9-29-26)17-21-16-30(10-11-32(18)21)24-6-2-4-20-13-28-14-23(20)24;1-13-11-22(12-15-10-20-7-8-23(13)15)17-5-4-14(9-19)18-16(17)3-2-6-21-18;1-13(2,3)17-12(16)15-7-9-5-4-6-11(14)10(9)8-15/h5-12,21,24H,13-14,16-20H2,1-4H3;2-9,18,21,28H,10-11,13-17H2,1H3;2-6,13,15,20H,7-8,10-12H2,1H3;4-6H,7-8H2,1-3H3/t21-,24+;18-,21+;13-,15+;/m111./s1
• InChIKey: WGCBEQPLLDBUPJ-DGCOZDLOSA-N
• XLogP: 13.15
• TPSA: 219.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 5
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1554.80
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile;5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile;tert-butyl 4-[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of 5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile;5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile;tert-butyl 4-[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate (CID 167686151) is 5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile;5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile;tert-butyl 4-[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for 5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile;5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile;tert-butyl 4-[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for 5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile;5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile;tert-butyl 4-[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2cccc(Br)c2C1.C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2CN(c3cccc4c3CN(C(=O)OC(C)(C)C)C4)CCN21.C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2CN(c3cccc4c3CNC4)CCN21.C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2CNCCN21.

What is the InChIKey of 5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile;5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile;tert-butyl 4-[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is WGCBEQPLLDBUPJ-DGCOZDLOSA-N. The full InChI is InChI=1S/C31H36N6O2.C26H28N6.C18H21N5.C13H16BrNO2/c1-21-16-35(28-11-10-22(15-32)29-25(28)8-6-12-33-29)19-24-18-34(13-14-37(21)24)27-9-5-7-23-17-36(20-26(23)27)30(38)39-31(2,3)4;1-18-15-31(25-8-7-19(12-27)26-22(25)5-3-9-29-26)17-21-16-30(10-11-32(18)21)24-6-2-4-20-13-28-14-23(20)24;1-13-11-22(12-15-10-20-7-8-23(13)15)17-5-4-14(9-19)18-16(17)3-2-6-21-18;1-13(2,3)17-12(16)15-7-9-5-4-6-11(14)10(9)8-15/h5-12,21,24H,13-14,16-20H2,1-4H3;2-9,18,21,28H,10-11,13-17H2,1H3;2-6,13,15,20H,7-8,10-12H2,1H3;4-6H,7-8H2,1-3H3/t21-,24+;18-,21+;13-,15+;/m111./s1.

What are the key properties of 5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile;5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile;tert-butyl 4-[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate?

5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile;5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile;tert-butyl 4-[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 1554.80 g/mol, XLogP of 13.15, 5 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile;5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile;tert-butyl 4-[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 167686151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).