[(1S,2S,3R,4R)-3-[[6-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate

C29H36ClN7O3 — CID 118643590

About [(1S,2S,3R,4R)-3-[[6-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate

[(1S,2S,3R,4R)-3-[[6-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate (PubChem CID 118643590) has the molecular formula C29H36ClN7O3 and a molecular weight of 566.11 g/mol. Its IUPAC name is [(1S,2S,3R,4R)-3-[[6-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4R)-3-[[6-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate
• PubChem CID: 118643590
• Molecular Formula: C29H36ClN7O3
• Molecular Weight: 566.11 g/mol
• Exact Mass: 565.26
• IUPAC Name: [(1S,2S,3R,4R)-3-[[6-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate
• SMILES: CN1CCN(CCOc2ccc(-c3nc4ncc(Cl)c(N[C@H]5[C@@H](OC(=O)N(C)C)[C@@H]6C=C[C@H]5C6)c4[nH]3)cc2)CC1
• InChI: InChI=1S/C29H36ClN7O3/c1-35(2)29(38)40-26-20-5-4-19(16-20)23(26)32-24-22(30)17-31-28-25(24)33-27(34-28)18-6-8-21(9-7-18)39-15-14-37-12-10-36(3)11-13-37/h4-9,17,19-20,23,26H,10-16H2,1-3H3,(H2,31,32,33,34)/t19-,20+,23+,26-/m0/s1
• InChIKey: GOIDGULHPWYQPZ-ABALZIDYSA-N
• XLogP: 3.96
• TPSA: 98.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.11
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R)-3-[[6-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate?

The IUPAC name of [(1S,2S,3R,4R)-3-[[6-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate (CID 118643590) is [(1S,2S,3R,4R)-3-[[6-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate.

What is the SMILES notation for [(1S,2S,3R,4R)-3-[[6-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate?

The canonical SMILES for [(1S,2S,3R,4R)-3-[[6-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate is CN1CCN(CCOc2ccc(-c3nc4ncc(Cl)c(N[C@H]5[C@@H](OC(=O)N(C)C)[C@@H]6C=C[C@H]5C6)c4[nH]3)cc2)CC1.

What is the InChIKey of [(1S,2S,3R,4R)-3-[[6-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate?

The InChIKey is GOIDGULHPWYQPZ-ABALZIDYSA-N. The full InChI is InChI=1S/C29H36ClN7O3/c1-35(2)29(38)40-26-20-5-4-19(16-20)23(26)32-24-22(30)17-31-28-25(24)33-27(34-28)18-6-8-21(9-7-18)39-15-14-37-12-10-36(3)11-13-37/h4-9,17,19-20,23,26H,10-16H2,1-3H3,(H2,31,32,33,34)/t19-,20+,23+,26-/m0/s1.

What are the key properties of [(1S,2S,3R,4R)-3-[[6-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate?

[(1S,2S,3R,4R)-3-[[6-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate has a molecular weight of 566.11 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4R)-3-[[6-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate is sourced from PubChem (CID 118643590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).