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

C23H25Cl2N7O3S — CID 118643607

About [(1S,2S,3R,4R)-3-[[6-chloro-2-(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)-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-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate (PubChem CID 118643607) has the molecular formula C23H25Cl2N7O3S and a molecular weight of 550.47 g/mol. Its IUPAC name is [(1S,2S,3R,4R)-3-[[6-chloro-2-(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)-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-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate
• PubChem CID: 118643607
• Molecular Formula: C23H25Cl2N7O3S
• Molecular Weight: 550.47 g/mol
• Exact Mass: 549.11
• IUPAC Name: [(1S,2S,3R,4R)-3-[[6-chloro-2-(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate
• SMILES: CN(C)C(=O)O[C@@H]1[C@H](Nc2c(Cl)cnc3nc(-c4sc(N5CCOCC5)nc4Cl)[nH]c23)[C@H]2C=C[C@@H]1C2
• InChI: InChI=1S/C23H25Cl2N7O3S/c1-31(2)23(33)35-17-12-4-3-11(9-12)14(17)27-15-13(24)10-26-20-16(15)28-21(30-20)18-19(25)29-22(36-18)32-5-7-34-8-6-32/h3-4,10-12,14,17H,5-9H2,1-2H3,(H2,26,27,28,30)/t11-,12+,14+,17-/m0/s1
• InChIKey: JYWJKGQRJJPRJG-RKCSVJPLSA-N
• XLogP: 4.28
• TPSA: 108.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.47
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)-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-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate (CID 118643607) is [(1S,2S,3R,4R)-3-[[6-chloro-2-(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)-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-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)-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-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate is CN(C)C(=O)O[C@@H]1[C@H](Nc2c(Cl)cnc3nc(-c4sc(N5CCOCC5)nc4Cl)[nH]c23)[C@H]2C=C[C@@H]1C2.

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

The InChIKey is JYWJKGQRJJPRJG-RKCSVJPLSA-N. The full InChI is InChI=1S/C23H25Cl2N7O3S/c1-31(2)23(33)35-17-12-4-3-11(9-12)14(17)27-15-13(24)10-26-20-16(15)28-21(30-20)18-19(25)29-22(36-18)32-5-7-34-8-6-32/h3-4,10-12,14,17H,5-9H2,1-2H3,(H2,26,27,28,30)/t11-,12+,14+,17-/m0/s1.

What are the key properties of [(1S,2S,3R,4R)-3-[[6-chloro-2-(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)-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-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)-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 550.47 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4R)-3-[[6-chloro-2-(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)-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 118643607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).