4-(1-cyclohexyl-6-ethoxycarbonyl-3-propan-2-yloxypyrazolo[5,4-b]pyridin-4-yl)benzoic acid;ethyl 1-cyclohexyl-4-[4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]phenyl]-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylate

C61H76N8O11 — CID 159086929

About 4-(1-cyclohexyl-6-ethoxycarbonyl-3-propan-2-yloxypyrazolo[5,4-b]pyridin-4-yl)benzoic acid;ethyl 1-cyclohexyl-4-[4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]phenyl]-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylate

4-(1-cyclohexyl-6-ethoxycarbonyl-3-propan-2-yloxypyrazolo[5,4-b]pyridin-4-yl)benzoic acid;ethyl 1-cyclohexyl-4-[4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]phenyl]-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 159086929) has the molecular formula C61H76N8O11 and a molecular weight of 1097.32 g/mol. Its IUPAC name is 4-(1-cyclohexyl-6-ethoxycarbonyl-3-propan-2-yloxypyrazolo[5,4-b]pyridin-4-yl)benzoic acid;ethyl 1-cyclohexyl-4-[4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]phenyl]-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: 4-(1-cyclohexyl-6-ethoxycarbonyl-3-propan-2-yloxypyrazolo[5,4-b]pyridin-4-yl)benzoic acid;ethyl 1-cyclohexyl-4-[4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]phenyl]-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylate
• PubChem CID: 159086929
• Molecular Formula: C61H76N8O11
• Molecular Weight: 1097.32 g/mol
• Exact Mass: 1096.56
• IUPAC Name: 4-(1-cyclohexyl-6-ethoxycarbonyl-3-propan-2-yloxypyrazolo[5,4-b]pyridin-4-yl)benzoic acid;ethyl 1-cyclohexyl-4-[4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]phenyl]-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylate
• SMILES: CCOC(=O)c1cc(-c2ccc(C(=O)N3CC4CN(C(=O)OC(C)(C)C)CC4C3)cc2)c2c(OC(C)C)nn(C3CCCCC3)c2n1.CCOC(=O)c1cc(-c2ccc(C(=O)O)cc2)c2c(OC(C)C)nn(C3CCCCC3)c2n1
• InChI: InChI=1S/C36H47N5O6.C25H29N3O5/c1-7-45-34(43)29-17-28(30-31(37-29)41(27-11-9-8-10-12-27)38-32(30)46-22(2)3)23-13-15-24(16-14-23)33(42)39-18-25-20-40(21-26(25)19-39)35(44)47-36(4,5)6;1-4-32-25(31)20-14-19(16-10-12-17(13-11-16)24(29)30)21-22(26-20)28(18-8-6-5-7-9-18)27-23(21)33-15(2)3/h13-17,22,25-27H,7-12,18-21H2,1-6H3;10-15,18H,4-9H2,1-3H3,(H,29,30)
• InChIKey: KBOAGBLCDSHLAE-UHFFFAOYSA-N
• XLogP: 11.77
• TPSA: 219.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.32
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclohexyl-6-ethoxycarbonyl-3-propan-2-yloxypyrazolo[5,4-b]pyridin-4-yl)benzoic acid;ethyl 1-cyclohexyl-4-[4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]phenyl]-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylate?

The IUPAC name of 4-(1-cyclohexyl-6-ethoxycarbonyl-3-propan-2-yloxypyrazolo[5,4-b]pyridin-4-yl)benzoic acid;ethyl 1-cyclohexyl-4-[4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]phenyl]-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylate (CID 159086929) is 4-(1-cyclohexyl-6-ethoxycarbonyl-3-propan-2-yloxypyrazolo[5,4-b]pyridin-4-yl)benzoic acid;ethyl 1-cyclohexyl-4-[4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]phenyl]-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylate.

What is the SMILES notation for 4-(1-cyclohexyl-6-ethoxycarbonyl-3-propan-2-yloxypyrazolo[5,4-b]pyridin-4-yl)benzoic acid;ethyl 1-cyclohexyl-4-[4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]phenyl]-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylate?

The canonical SMILES for 4-(1-cyclohexyl-6-ethoxycarbonyl-3-propan-2-yloxypyrazolo[5,4-b]pyridin-4-yl)benzoic acid;ethyl 1-cyclohexyl-4-[4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]phenyl]-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(-c2ccc(C(=O)N3CC4CN(C(=O)OC(C)(C)C)CC4C3)cc2)c2c(OC(C)C)nn(C3CCCCC3)c2n1.CCOC(=O)c1cc(-c2ccc(C(=O)O)cc2)c2c(OC(C)C)nn(C3CCCCC3)c2n1.

What is the InChIKey of 4-(1-cyclohexyl-6-ethoxycarbonyl-3-propan-2-yloxypyrazolo[5,4-b]pyridin-4-yl)benzoic acid;ethyl 1-cyclohexyl-4-[4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]phenyl]-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylate?

The InChIKey is KBOAGBLCDSHLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N5O6.C25H29N3O5/c1-7-45-34(43)29-17-28(30-31(37-29)41(27-11-9-8-10-12-27)38-32(30)46-22(2)3)23-13-15-24(16-14-23)33(42)39-18-25-20-40(21-26(25)19-39)35(44)47-36(4,5)6;1-4-32-25(31)20-14-19(16-10-12-17(13-11-16)24(29)30)21-22(26-20)28(18-8-6-5-7-9-18)27-23(21)33-15(2)3/h13-17,22,25-27H,7-12,18-21H2,1-6H3;10-15,18H,4-9H2,1-3H3,(H,29,30).

What are the key properties of 4-(1-cyclohexyl-6-ethoxycarbonyl-3-propan-2-yloxypyrazolo[5,4-b]pyridin-4-yl)benzoic acid;ethyl 1-cyclohexyl-4-[4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]phenyl]-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylate?

4-(1-cyclohexyl-6-ethoxycarbonyl-3-propan-2-yloxypyrazolo[5,4-b]pyridin-4-yl)benzoic acid;ethyl 1-cyclohexyl-4-[4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]phenyl]-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 1097.32 g/mol, XLogP of 11.77, 14 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-cyclohexyl-6-ethoxycarbonyl-3-propan-2-yloxypyrazolo[5,4-b]pyridin-4-yl)benzoic acid;ethyl 1-cyclohexyl-4-[4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]phenyl]-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 159086929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).