[(1S,2S,3R,4R)-3-[[6-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate

C26H30BrN7O3 — CID 118643654

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

[(1S,2S,3R,4R)-3-[[6-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate (PubChem CID 118643654) has the molecular formula C26H30BrN7O3 and a molecular weight of 568.48 g/mol. Its IUPAC name is [(1S,2S,3R,4R)-3-[[6-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4R)-3-[[6-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
• PubChem CID: 118643654
• Molecular Formula: C26H30BrN7O3
• Molecular Weight: 568.48 g/mol
• Exact Mass: 567.16
• IUPAC Name: [(1S,2S,3R,4R)-3-[[6-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
• SMILES: COc1cc(N2CCN(C)CC2)ccc1-c1nc2ncc(Br)c(N[C@H]3[C@@H](OC(N)=O)[C@@H]4C=C[C@H]3C4)c2[nH]1
• InChI: InChI=1S/C26H30BrN7O3/c1-33-7-9-34(10-8-33)16-5-6-17(19(12-16)36-2)24-31-22-21(18(27)13-29-25(22)32-24)30-20-14-3-4-15(11-14)23(20)37-26(28)35/h3-6,12-15,20,23H,7-11H2,1-2H3,(H2,28,35)(H2,29,30,31,32)/t14-,15+,20+,23-/m0/s1
• InChIKey: MPWHZRSBUGWYBI-GEQJBKCRSA-N
• XLogP: 3.60
• TPSA: 121.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.48
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
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-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate?

The IUPAC name of [(1S,2S,3R,4R)-3-[[6-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate (CID 118643654) is [(1S,2S,3R,4R)-3-[[6-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate.

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

The canonical SMILES for [(1S,2S,3R,4R)-3-[[6-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate is COc1cc(N2CCN(C)CC2)ccc1-c1nc2ncc(Br)c(N[C@H]3[C@@H](OC(N)=O)[C@@H]4C=C[C@H]3C4)c2[nH]1.

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

The InChIKey is MPWHZRSBUGWYBI-GEQJBKCRSA-N. The full InChI is InChI=1S/C26H30BrN7O3/c1-33-7-9-34(10-8-33)16-5-6-17(19(12-16)36-2)24-31-22-21(18(27)13-29-25(22)32-24)30-20-14-3-4-15(11-14)23(20)37-26(28)35/h3-6,12-15,20,23H,7-11H2,1-2H3,(H2,28,35)(H2,29,30,31,32)/t14-,15+,20+,23-/m0/s1.

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

[(1S,2S,3R,4R)-3-[[6-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate has a molecular weight of 568.48 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4R)-3-[[6-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate is sourced from PubChem (CID 118643654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).