sodium;3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one;2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(methyl)borinic acid;[5-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxaline-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-methylborinic acid;4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxaline-2-carboxylate;hydrochloride

C86H125B2ClN15NaO9 — CID 160892823

About sodium;3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one;2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(methyl)borinic acid;[5-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxaline-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-methylborinic acid;4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxaline-2-carboxylate;hydrochloride

sodium;3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one;2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(methyl)borinic acid;[5-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxaline-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-methylborinic acid;4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxaline-2-carboxylate;hydrochloride (PubChem CID 160892823) has the molecular formula C86H125B2ClN15NaO9 and a molecular weight of 1593.11 g/mol. Its IUPAC name is sodium;3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one;2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(methyl)borinic acid;[5-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxaline-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-methylborinic acid;4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxaline-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: sodium;3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one;2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(methyl)borinic acid;[5-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxaline-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-methylborinic acid;4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxaline-2-carboxylate;hydrochloride
• PubChem CID: 160892823
• Molecular Formula: C86H125B2ClN15NaO9
• Molecular Weight: 1593.11 g/mol
• Exact Mass: 1591.96
• IUPAC Name: sodium;3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one;2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(methyl)borinic acid;[5-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxaline-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-methylborinic acid;4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxaline-2-carboxylate;hydrochloride
• SMILES: CB(O)N1CC2CN(C(=O)c3nc4ccccc4n(C4CCN(C5CCCCCCC5)CC4)c3=O)CC2C1.CB(O)N1CC2CNCC2C1.Cl.O=C([O-])c1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O.O=C(c1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O)N1CC2CNCC2C1.[Na+]
• InChI: InChI=1S/C29H42BN5O3.C28H39N5O2.C22H29N3O3.C7H15BN2O.ClH.Na/c1-30(38)34-19-21-17-33(18-22(21)20-34)28(36)27-29(37)35(26-12-8-7-11-25(26)31-27)24-13-15-32(16-14-24)23-9-5-3-2-4-6-10-23;34-27(32-18-20-16-29-17-21(20)19-32)26-28(35)33(25-11-7-6-10-24(25)30-26)23-12-14-31(15-13-23)22-8-4-2-1-3-5-9-22;26-21-20(22(27)28)23-18-10-6-7-11-19(18)25(21)17-12-14-24(15-13-17)16-8-4-2-1-3-5-9-16;1-8(11)10-4-6-2-9-3-7(6)5-10;;/h7-8,11-12,21-24,38H,2-6,9-10,13-20H2,1H3;6-7,10-11,20-23,29H,1-5,8-9,12-19H2;6-7,10-11,16-17H,1-5,8-9,12-15H2,(H,27,28);6-7,9,11H,2-5H2,1H3;1H;/q;;;;;+1/p-1
• InChIKey: YUINKABHXONIEO-UHFFFAOYSA-M
• XLogP: 5.88
• TPSA: 266.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1593.11
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one;2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(methyl)borinic acid;[5-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxaline-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-methylborinic acid;4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxaline-2-carboxylate;hydrochloride?

The IUPAC name of sodium;3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one;2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(methyl)borinic acid;[5-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxaline-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-methylborinic acid;4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxaline-2-carboxylate;hydrochloride (CID 160892823) is sodium;3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one;2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(methyl)borinic acid;[5-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxaline-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-methylborinic acid;4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxaline-2-carboxylate;hydrochloride.

What is the SMILES notation for sodium;3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one;2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(methyl)borinic acid;[5-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxaline-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-methylborinic acid;4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxaline-2-carboxylate;hydrochloride?

The canonical SMILES for sodium;3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one;2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(methyl)borinic acid;[5-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxaline-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-methylborinic acid;4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxaline-2-carboxylate;hydrochloride is CB(O)N1CC2CN(C(=O)c3nc4ccccc4n(C4CCN(C5CCCCCCC5)CC4)c3=O)CC2C1.CB(O)N1CC2CNCC2C1.Cl.O=C([O-])c1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O.O=C(c1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O)N1CC2CNCC2C1.[Na+].

What is the InChIKey of sodium;3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one;2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(methyl)borinic acid;[5-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxaline-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-methylborinic acid;4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxaline-2-carboxylate;hydrochloride?

The InChIKey is YUINKABHXONIEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H42BN5O3.C28H39N5O2.C22H29N3O3.C7H15BN2O.ClH.Na/c1-30(38)34-19-21-17-33(18-22(21)20-34)28(36)27-29(37)35(26-12-8-7-11-25(26)31-27)24-13-15-32(16-14-24)23-9-5-3-2-4-6-10-23;34-27(32-18-20-16-29-17-21(20)19-32)26-28(35)33(25-11-7-6-10-24(25)30-26)23-12-14-31(15-13-23)22-8-4-2-1-3-5-9-22;26-21-20(22(27)28)23-18-10-6-7-11-19(18)25(21)17-12-14-24(15-13-17)16-8-4-2-1-3-5-9-16;1-8(11)10-4-6-2-9-3-7(6)5-10;;/h7-8,11-12,21-24,38H,2-6,9-10,13-20H2,1H3;6-7,10-11,20-23,29H,1-5,8-9,12-19H2;6-7,10-11,16-17H,1-5,8-9,12-15H2,(H,27,28);6-7,9,11H,2-5H2,1H3;1H;/q;;;;;+1/p-1.

What are the key properties of sodium;3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one;2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(methyl)borinic acid;[5-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxaline-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-methylborinic acid;4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxaline-2-carboxylate;hydrochloride?

sodium;3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one;2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(methyl)borinic acid;[5-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxaline-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-methylborinic acid;4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxaline-2-carboxylate;hydrochloride has a molecular weight of 1593.11 g/mol, XLogP of 5.88, 11 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one;2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(methyl)borinic acid;[5-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxaline-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-methylborinic acid;4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxaline-2-carboxylate;hydrochloride is sourced from PubChem (CID 160892823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).