[(5R,6S)-6-amino-3-azabicyclo[3.2.1]octan-3-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-(5-oxaspiro[3.4]octan-2-ylmethyl)imidazo[4,5-b]pyridin-6-yl]methanone

C32H39N7O3 — CID 129229147

About [(5R,6S)-6-amino-3-azabicyclo[3.2.1]octan-3-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-(5-oxaspiro[3.4]octan-2-ylmethyl)imidazo[4,5-b]pyridin-6-yl]methanone

[(5R,6S)-6-amino-3-azabicyclo[3.2.1]octan-3-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-(5-oxaspiro[3.4]octan-2-ylmethyl)imidazo[4,5-b]pyridin-6-yl]methanone (PubChem CID 129229147) has the molecular formula C32H39N7O3 and a molecular weight of 569.71 g/mol. Its IUPAC name is [(5R,6S)-6-amino-3-azabicyclo[3.2.1]octan-3-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-(5-oxaspiro[3.4]octan-2-ylmethyl)imidazo[4,5-b]pyridin-6-yl]methanone.

Molecular Properties

• Compound Name: [(5R,6S)-6-amino-3-azabicyclo[3.2.1]octan-3-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-(5-oxaspiro[3.4]octan-2-ylmethyl)imidazo[4,5-b]pyridin-6-yl]methanone
• PubChem CID: 129229147
• Molecular Formula: C32H39N7O3
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.31
• IUPAC Name: [(5R,6S)-6-amino-3-azabicyclo[3.2.1]octan-3-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-(5-oxaspiro[3.4]octan-2-ylmethyl)imidazo[4,5-b]pyridin-6-yl]methanone
• SMILES: CCn1c(-c2nc3cc(C(=O)N4CC5C[C@H](C4)[C@@H](N)C5)cnc3n2CC2CC3(CCCO3)C2)cc2ccc(OC)nc21
• InChI: InChI=1S/C32H39N7O3/c1-3-38-26(12-21-5-6-27(41-2)36-28(21)38)30-35-25-11-22(31(40)37-16-19-9-23(18-37)24(33)10-19)15-34-29(25)39(30)17-20-13-32(14-20)7-4-8-42-32/h5-6,11-12,15,19-20,23-24H,3-4,7-10,13-14,16-18,33H2,1-2H3/t19?,20?,23-,24+,32?/m1/s1
• InChIKey: BMXJODVBWATCQJ-DAAXKOJDSA-N
• XLogP: 4.24
• TPSA: 113.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(5R,6S)-6-amino-3-azabicyclo[3.2.1]octan-3-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-(5-oxaspiro[3.4]octan-2-ylmethyl)imidazo[4,5-b]pyridin-6-yl]methanone?

The IUPAC name of [(5R,6S)-6-amino-3-azabicyclo[3.2.1]octan-3-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-(5-oxaspiro[3.4]octan-2-ylmethyl)imidazo[4,5-b]pyridin-6-yl]methanone (CID 129229147) is [(5R,6S)-6-amino-3-azabicyclo[3.2.1]octan-3-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-(5-oxaspiro[3.4]octan-2-ylmethyl)imidazo[4,5-b]pyridin-6-yl]methanone.

What is the SMILES notation for [(5R,6S)-6-amino-3-azabicyclo[3.2.1]octan-3-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-(5-oxaspiro[3.4]octan-2-ylmethyl)imidazo[4,5-b]pyridin-6-yl]methanone?

The canonical SMILES for [(5R,6S)-6-amino-3-azabicyclo[3.2.1]octan-3-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-(5-oxaspiro[3.4]octan-2-ylmethyl)imidazo[4,5-b]pyridin-6-yl]methanone is CCn1c(-c2nc3cc(C(=O)N4CC5C[C@H](C4)[C@@H](N)C5)cnc3n2CC2CC3(CCCO3)C2)cc2ccc(OC)nc21.

What is the InChIKey of [(5R,6S)-6-amino-3-azabicyclo[3.2.1]octan-3-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-(5-oxaspiro[3.4]octan-2-ylmethyl)imidazo[4,5-b]pyridin-6-yl]methanone?

The InChIKey is BMXJODVBWATCQJ-DAAXKOJDSA-N. The full InChI is InChI=1S/C32H39N7O3/c1-3-38-26(12-21-5-6-27(41-2)36-28(21)38)30-35-25-11-22(31(40)37-16-19-9-23(18-37)24(33)10-19)15-34-29(25)39(30)17-20-13-32(14-20)7-4-8-42-32/h5-6,11-12,15,19-20,23-24H,3-4,7-10,13-14,16-18,33H2,1-2H3/t19?,20?,23-,24+,32?/m1/s1.

What are the key properties of [(5R,6S)-6-amino-3-azabicyclo[3.2.1]octan-3-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-(5-oxaspiro[3.4]octan-2-ylmethyl)imidazo[4,5-b]pyridin-6-yl]methanone?

[(5R,6S)-6-amino-3-azabicyclo[3.2.1]octan-3-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-(5-oxaspiro[3.4]octan-2-ylmethyl)imidazo[4,5-b]pyridin-6-yl]methanone has a molecular weight of 569.71 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,6S)-6-amino-3-azabicyclo[3.2.1]octan-3-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-(5-oxaspiro[3.4]octan-2-ylmethyl)imidazo[4,5-b]pyridin-6-yl]methanone is sourced from PubChem (CID 129229147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).