Tert-butyl N-[4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;tert-butyl N-[4-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]carbamate;4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine;bis(4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine);hydrochloride

C₁₁₀H₁₅₄Cl₂N₂₄O₄ — CID 161227214

About Tert-butyl N-[4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;tert-butyl N-[4-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]carbamate;4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine;bis(4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine);hydrochloride

Tert-butyl N-[4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;tert-butyl N-[4-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]carbamate;4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine;bis(4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine);hydrochloride (PubChem CID 161227214) has the molecular formula C₁₁₀H₁₅₄Cl₂N₂₄O₄ and a molecular weight of 1947.51 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;tert-butyl N-[4-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]carbamate;4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine;bis(4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine);hydrochloride.

Molecular Properties

• Compound Name: Tert-butyl N-[4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;tert-butyl N-[4-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]carbamate;4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine;bis(4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine);hydrochloride
• PubChem CID: 161227214
• Molecular Formula: C₁₁₀H₁₅₄Cl₂N₂₄O₄
• Molecular Weight: 1947.51 g/mol
• Exact Mass: 1945.20
• IUPAC Name: tert-butyl N-[4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;tert-butyl N-[4-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]carbamate;4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine;bis(4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine);hydrochloride
• SMILES: Cc1cc(Cl)c2ccn(C)c2n1.Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N)(CC3)CC4)C2)c2ccn(C)c2n1.Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N)(CC3)CC4)C2)c2ccn(C)c2n1.Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NC(=O)OC(C)(C)C)(CC3)CC4)C2)c2ccn(C)c2n1.Cc1nn(CC23CCC(NC(=O)OC(C)(C)C)(CC2)CC3)c2c1CNCC2.Cl
• InChI: InChI=1S/C30H42N6O2.2C25H34N6.C21H34N4O2.C9H9ClN2.ClH/c1-20-17-25(22-7-15-34(6)26(22)31-20)35-16-8-24-23(18-35)21(2)33-36(24)19-29-9-12-30(13-10-29,14-11-29)32-27(37)38-28(3,4)5;2*1-17-14-22(19-4-12-29(3)23(19)27-17)30-13-5-21-20(15-30)18(2)28-31(21)16-24-6-9-25(26,10-7-24)11-8-24;1-15-16-13-22-12-5-17(16)25(24-15)14-20-6-9-21(10-7-20,11-8-20)23-18(26)27-19(2,3)4;1-6-5-8(10)7-3-4-12(2)9(7)11-6;/h7,15,17H,8-14,16,18-19H2,1-6H3,(H,32,37);2*4,12,14H,5-11,13,15-16,26H2,1-3H3;22H,5-14H2,1-4H3,(H,23,26);3-5H,1-2H3;1H
• InChIKey: HNFXSIUTCXZEEI-UHFFFAOYSA-N
• XLogP: 19.98
• TPSA: 293.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 13
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1947.51
LogP ≤ 5	19.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;tert-butyl N-[4-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]carbamate;4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine;bis(4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine);hydrochloride?

The IUPAC name of Tert-butyl N-[4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;tert-butyl N-[4-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]carbamate;4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine;bis(4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine);hydrochloride (CID 161227214) is tert-butyl N-[4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;tert-butyl N-[4-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]carbamate;4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine;bis(4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine);hydrochloride.

What is the SMILES notation for Tert-butyl N-[4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;tert-butyl N-[4-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]carbamate;4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine;bis(4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine);hydrochloride?

The canonical SMILES for Tert-butyl N-[4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;tert-butyl N-[4-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]carbamate;4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine;bis(4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine);hydrochloride is Cc1cc(Cl)c2ccn(C)c2n1.Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N)(CC3)CC4)C2)c2ccn(C)c2n1.Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N)(CC3)CC4)C2)c2ccn(C)c2n1.Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NC(=O)OC(C)(C)C)(CC3)CC4)C2)c2ccn(C)c2n1.Cc1nn(CC23CCC(NC(=O)OC(C)(C)C)(CC2)CC3)c2c1CNCC2.Cl.

What is the InChIKey of Tert-butyl N-[4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;tert-butyl N-[4-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]carbamate;4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine;bis(4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine);hydrochloride?

The InChIKey is HNFXSIUTCXZEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O2.2C25H34N6.C21H34N4O2.C9H9ClN2.ClH/c1-20-17-25(22-7-15-34(6)26(22)31-20)35-16-8-24-23(18-35)21(2)33-36(24)19-29-9-12-30(13-10-29,14-11-29)32-27(37)38-28(3,4)5;2*1-17-14-22(19-4-12-29(3)23(19)27-17)30-13-5-21-20(15-30)18(2)28-31(21)16-24-6-9-25(26,10-7-24)11-8-24;1-15-16-13-22-12-5-17(16)25(24-15)14-20-6-9-21(10-7-20,11-8-20)23-18(26)27-19(2,3)4;1-6-5-8(10)7-3-4-12(2)9(7)11-6;/h7,15,17H,8-14,16,18-19H2,1-6H3,(H,32,37);2*4,12,14H,5-11,13,15-16,26H2,1-3H3;22H,5-14H2,1-4H3,(H,23,26);3-5H,1-2H3;1H.

What are the key properties of Tert-butyl N-[4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;tert-butyl N-[4-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]carbamate;4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine;bis(4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine);hydrochloride?

Tert-butyl N-[4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;tert-butyl N-[4-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]carbamate;4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine;bis(4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine);hydrochloride has a molecular weight of 1947.51 g/mol, XLogP of 19.98, 13 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;tert-butyl N-[4-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]carbamate;4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine;bis(4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine);hydrochloride is sourced from PubChem (CID 161227214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161227214 — identifiers, structure, computed properties (public domain)

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