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

C30H42N6O2 — CID 134342156

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-[[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 (PubChem CID 134342156) has the molecular formula C30H42N6O2 and a molecular weight of 518.71 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.

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
• PubChem CID: 134342156
• Molecular Formula: C30H42N6O2
• Molecular Weight: 518.71 g/mol
• Exact Mass: 518.34
• 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
• SMILES: Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NC(=O)OC(C)(C)C)(CC3)CC4)C2)c2ccn(C)c2n1
• InChI: InChI=1S/C30H42N6O2/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/h7,15,17H,8-14,16,18-19H2,1-6H3,(H,32,37)
• InChIKey: ZTEWQYLNTFISDR-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 77.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.71
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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?

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 (CID 134342156) 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.

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?

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 is Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NC(=O)OC(C)(C)C)(CC3)CC4)C2)c2ccn(C)c2n1.

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?

The InChIKey is ZTEWQYLNTFISDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O2/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/h7,15,17H,8-14,16,18-19H2,1-6H3,(H,32,37).

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-[[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 has a molecular weight of 518.71 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 134342156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).