2-[[4-[[5-[3-methanimidoyl-6-methyl-2-(methylamino)-4-pyridinyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-1-piperidin-1-ylethanone

C31H46N8O — CID 134342251

About 2-[[4-[[5-[3-methanimidoyl-6-methyl-2-(methylamino)-4-pyridinyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-1-piperidin-1-ylethanone

2-[[4-[[5-[3-methanimidoyl-6-methyl-2-(methylamino)-4-pyridinyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-1-piperidin-1-ylethanone (PubChem CID 134342251) has the molecular formula C31H46N8O and a molecular weight of 546.76 g/mol. Its IUPAC name is 2-[[4-[[5-[3-methanimidoyl-6-methyl-2-(methylamino)-4-pyridinyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-1-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[[4-[[5-[3-methanimidoyl-6-methyl-2-(methylamino)-4-pyridinyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-1-piperidin-1-ylethanone
• PubChem CID: 134342251
• Molecular Formula: C31H46N8O
• Molecular Weight: 546.76 g/mol
• Exact Mass: 546.38
• IUPAC Name: 2-[[4-[[5-[3-methanimidoyl-6-methyl-2-(methylamino)-4-pyridinyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-1-piperidin-1-ylethanone
• SMILES: [H]/N=C/c1c(N2CCc3c(c(C)nn3CC34CCC(NCC(=O)N5CCCCC5)(CC3)CC4)C2)cc(C)nc1NC
• InChI: InChI=1S/C31H46N8O/c1-22-17-27(24(18-32)29(33-3)35-22)38-16-7-26-25(20-38)23(2)36-39(26)21-30-8-11-31(12-9-30,13-10-30)34-19-28(40)37-14-5-4-6-15-37/h17-18,32,34H,4-16,19-21H2,1-3H3,(H,33,35)/b32-18+
• InChIKey: HYHJDBSTCANROE-KCSSXMTESA-N
• XLogP: 4.19
• TPSA: 102.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.76
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-[3-methanimidoyl-6-methyl-2-(methylamino)-4-pyridinyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-1-piperidin-1-ylethanone?

The IUPAC name of 2-[[4-[[5-[3-methanimidoyl-6-methyl-2-(methylamino)-4-pyridinyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-1-piperidin-1-ylethanone (CID 134342251) is 2-[[4-[[5-[3-methanimidoyl-6-methyl-2-(methylamino)-4-pyridinyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-1-piperidin-1-ylethanone.

What is the SMILES notation for 2-[[4-[[5-[3-methanimidoyl-6-methyl-2-(methylamino)-4-pyridinyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-1-piperidin-1-ylethanone?

The canonical SMILES for 2-[[4-[[5-[3-methanimidoyl-6-methyl-2-(methylamino)-4-pyridinyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-1-piperidin-1-ylethanone is [H]/N=C/c1c(N2CCc3c(c(C)nn3CC34CCC(NCC(=O)N5CCCCC5)(CC3)CC4)C2)cc(C)nc1NC.

What is the InChIKey of 2-[[4-[[5-[3-methanimidoyl-6-methyl-2-(methylamino)-4-pyridinyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-1-piperidin-1-ylethanone?

The InChIKey is HYHJDBSTCANROE-KCSSXMTESA-N. The full InChI is InChI=1S/C31H46N8O/c1-22-17-27(24(18-32)29(33-3)35-22)38-16-7-26-25(20-38)23(2)36-39(26)21-30-8-11-31(12-9-30,13-10-30)34-19-28(40)37-14-5-4-6-15-37/h17-18,32,34H,4-16,19-21H2,1-3H3,(H,33,35)/b32-18+.

What are the key properties of 2-[[4-[[5-[3-methanimidoyl-6-methyl-2-(methylamino)-4-pyridinyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-1-piperidin-1-ylethanone?

2-[[4-[[5-[3-methanimidoyl-6-methyl-2-(methylamino)-4-pyridinyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-1-piperidin-1-ylethanone has a molecular weight of 546.76 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[5-[3-methanimidoyl-6-methyl-2-(methylamino)-4-pyridinyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-1-piperidin-1-ylethanone is sourced from PubChem (CID 134342251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).