(2R)-N-[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]-2-(methylamino)but-3-ynamide

C29H40N8O — CID 166853724

About (2R)-N-[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]-2-(methylamino)but-3-ynamide

(2R)-N-[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]-2-(methylamino)but-3-ynamide (PubChem CID 166853724) has the molecular formula C29H40N8O and a molecular weight of 516.69 g/mol. Its IUPAC name is (2R)-N-[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]-2-(methylamino)but-3-ynamide.

Molecular Properties

• Compound Name: (2R)-N-[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]-2-(methylamino)but-3-ynamide
• PubChem CID: 166853724
• Molecular Formula: C29H40N8O
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.33
• IUPAC Name: (2R)-N-[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]-2-(methylamino)but-3-ynamide
• SMILES: [H]/N=C/c1c(N2CCc3c(c(C)nn3CC34CCC(NC(=O)[C@@H](C#C)NC)(CC3)CC4)C2)cc(C)nc1NC
• InChI: InChI=1S/C29H40N8O/c1-6-23(31-4)27(38)34-29-11-8-28(9-12-29,10-13-29)18-37-24-7-14-36(17-22(24)20(3)35-37)25-15-19(2)33-26(32-5)21(25)16-30/h1,15-16,23,30-31H,7-14,17-18H2,2-5H3,(H,32,33)(H,34,38)/b30-16+/t23-,28?,29?/m1/s1
• InChIKey: XFCPOXCIYLYNGW-RARJAZJUSA-N
• XLogP: 2.93
• TPSA: 110.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[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]-2-(methylamino)but-3-ynamide?

The IUPAC name of (2R)-N-[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]-2-(methylamino)but-3-ynamide (CID 166853724) is (2R)-N-[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]-2-(methylamino)but-3-ynamide.

What is the SMILES notation for (2R)-N-[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]-2-(methylamino)but-3-ynamide?

The canonical SMILES for (2R)-N-[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]-2-(methylamino)but-3-ynamide is [H]/N=C/c1c(N2CCc3c(c(C)nn3CC34CCC(NC(=O)[C@@H](C#C)NC)(CC3)CC4)C2)cc(C)nc1NC.

What is the InChIKey of (2R)-N-[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]-2-(methylamino)but-3-ynamide?

The InChIKey is XFCPOXCIYLYNGW-RARJAZJUSA-N. The full InChI is InChI=1S/C29H40N8O/c1-6-23(31-4)27(38)34-29-11-8-28(9-12-29,10-13-29)18-37-24-7-14-36(17-22(24)20(3)35-37)25-15-19(2)33-26(32-5)21(25)16-30/h1,15-16,23,30-31H,7-14,17-18H2,2-5H3,(H,32,33)(H,34,38)/b30-16+/t23-,28?,29?/m1/s1.

What are the key properties of (2R)-N-[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]-2-(methylamino)but-3-ynamide?

(2R)-N-[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]-2-(methylamino)but-3-ynamide has a molecular weight of 516.69 g/mol, XLogP of 2.93, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[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]-2-(methylamino)but-3-ynamide is sourced from PubChem (CID 166853724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).