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-dimethyl-2,3-dihydropyrrolo[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

C110H156Cl2N24O4 — CID 158707234

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-dimethyl-2,3-dihydropyrrolo[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-dimethyl-2,3-dihydropyrrolo[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 158707234) has the molecular formula C110H156Cl2N24O4 and a molecular weight of 1949.53 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-dimethyl-2,3-dihydropyrrolo[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-dimethyl-2,3-dihydropyrrolo[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: 158707234
• Molecular Formula: C110H156Cl2N24O4
• Molecular Weight: 1949.53 g/mol
• Exact Mass: 1947.21
• 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-dimethyl-2,3-dihydropyrrolo[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)c2c(n1)N(C)CC2.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.C9H11ClN2.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);5H,3-4H2,1-2H3;1H
• InChIKey: NDHUSBUGKQSHJH-UHFFFAOYSA-N
• XLogP: 19.48
• TPSA: 291.32 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	1949.53
LogP ≤ 5	19.48
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-dimethyl-2,3-dihydropyrrolo[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-dimethyl-2,3-dihydropyrrolo[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 158707234) 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-dimethyl-2,3-dihydropyrrolo[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-dimethyl-2,3-dihydropyrrolo[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-dimethyl-2,3-dihydropyrrolo[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)c2c(n1)N(C)CC2.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-dimethyl-2,3-dihydropyrrolo[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 NDHUSBUGKQSHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O2.2C25H34N6.C21H34N4O2.C9H11ClN2.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);5H,3-4H2,1-2H3;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-dimethyl-2,3-dihydropyrrolo[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-dimethyl-2,3-dihydropyrrolo[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 1949.53 g/mol, XLogP of 19.48, 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-dimethyl-2,3-dihydropyrrolo[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 158707234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).