2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;deuterium monohydride;methane;6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinoline-2-carbaldehyde

C95H122N18O10Si2 — CID 157230169

About 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;deuterium monohydride;methane;6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinoline-2-carbaldehyde

2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;deuterium monohydride;methane;6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinoline-2-carbaldehyde (PubChem CID 157230169) has the molecular formula C95H122N18O10Si2 and a molecular weight of 1733.32 g/mol. Its IUPAC name is 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;deuterium monohydride;methane;6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinoline-2-carbaldehyde.

Molecular Properties

• Compound Name: 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;deuterium monohydride;methane;6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinoline-2-carbaldehyde
• PubChem CID: 157230169
• Molecular Formula: C95H122N18O10Si2
• Molecular Weight: 1733.32 g/mol
• Exact Mass: 1731.92
• IUPAC Name: 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;deuterium monohydride;methane;6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinoline-2-carbaldehyde
• SMILES: C.CC(C)(C)OC(=O)N1CC2CN(Cc3ccc4cc(Oc5ccc(-c6ccnn6COCC[Si](C)(C)C)cn5)ccc4n3)CC2C1.CC(C)(C)OC(=O)N1CC2CNCC2C1.C[Si](C)(C)CCOCn1nccc1-c1ccc(Oc2ccc3nc(C=O)ccc3c2)nc1.[H][2H].c1cc(-c2ccc(Oc3ccc4nc(CN5CC6CNCC6C5)ccc4c3)nc2)[nH]n1
• InChI: InChI=1S/C35H46N6O4Si.C24H24N6O.C24H26N4O3Si.C11H20N2O2.CH4.H2/c1-35(2,3)45-34(42)40-21-27-19-39(20-28(27)22-40)23-29-9-7-25-17-30(10-11-31(25)38-29)44-33-12-8-26(18-36-33)32-13-14-37-41(32)24-43-15-16-46(4,5)6;1-3-20(15-30-13-18-10-25-11-19(18)14-30)28-22-5-4-21(9-16(1)22)31-24-6-2-17(12-26-24)23-7-8-27-29-23;1-32(2,3)13-12-30-17-28-23(10-11-26-28)19-5-9-24(25-15-19)31-21-7-8-22-18(14-21)4-6-20(16-29)27-22;1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13;;/h7-14,17-18,27-28H,15-16,19-24H2,1-6H3;1-9,12,18-19,25H,10-11,13-15H2,(H,27,29);4-11,14-16H,12-13,17H2,1-3H3;8-9,12H,4-7H2,1-3H3;1H4;1H/i;;;;;1+1
• InChIKey: ATZXCJHFVHVXKK-PUQAOBSFSA-N
• XLogP: 17.73
• TPSA: 294.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1733.32
LogP ≤ 5	17.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;deuterium monohydride;methane;6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinoline-2-carbaldehyde?

The IUPAC name of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;deuterium monohydride;methane;6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinoline-2-carbaldehyde (CID 157230169) is 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;deuterium monohydride;methane;6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinoline-2-carbaldehyde.

What is the SMILES notation for 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;deuterium monohydride;methane;6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinoline-2-carbaldehyde?

The canonical SMILES for 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;deuterium monohydride;methane;6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinoline-2-carbaldehyde is C.CC(C)(C)OC(=O)N1CC2CN(Cc3ccc4cc(Oc5ccc(-c6ccnn6COCC[Si](C)(C)C)cn5)ccc4n3)CC2C1.CC(C)(C)OC(=O)N1CC2CNCC2C1.C[Si](C)(C)CCOCn1nccc1-c1ccc(Oc2ccc3nc(C=O)ccc3c2)nc1.[H][2H].c1cc(-c2ccc(Oc3ccc4nc(CN5CC6CNCC6C5)ccc4c3)nc2)[nH]n1.

What is the InChIKey of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;deuterium monohydride;methane;6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinoline-2-carbaldehyde?

The InChIKey is ATZXCJHFVHVXKK-PUQAOBSFSA-N. The full InChI is InChI=1S/C35H46N6O4Si.C24H24N6O.C24H26N4O3Si.C11H20N2O2.CH4.H2/c1-35(2,3)45-34(42)40-21-27-19-39(20-28(27)22-40)23-29-9-7-25-17-30(10-11-31(25)38-29)44-33-12-8-26(18-36-33)32-13-14-37-41(32)24-43-15-16-46(4,5)6;1-3-20(15-30-13-18-10-25-11-19(18)14-30)28-22-5-4-21(9-16(1)22)31-24-6-2-17(12-26-24)23-7-8-27-29-23;1-32(2,3)13-12-30-17-28-23(10-11-26-28)19-5-9-24(25-15-19)31-21-7-8-22-18(14-21)4-6-20(16-29)27-22;1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13;;/h7-14,17-18,27-28H,15-16,19-24H2,1-6H3;1-9,12,18-19,25H,10-11,13-15H2,(H,27,29);4-11,14-16H,12-13,17H2,1-3H3;8-9,12H,4-7H2,1-3H3;1H4;1H/i;;;;;1+1.

What are the key properties of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;deuterium monohydride;methane;6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinoline-2-carbaldehyde?

2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;deuterium monohydride;methane;6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinoline-2-carbaldehyde has a molecular weight of 1733.32 g/mol, XLogP of 17.73, 24 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;deuterium monohydride;methane;6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinoline-2-carbaldehyde is sourced from PubChem (CID 157230169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).