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

C31H39BrN8O3 — CID 118643722

About [(1S,2S,3R,4R)-3-[[6-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-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-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate (PubChem CID 118643722) has the molecular formula C31H39BrN8O3 and a molecular weight of 651.61 g/mol. Its IUPAC name is [(1S,2S,3R,4R)-3-[[6-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-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-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
• PubChem CID: 118643722
• Molecular Formula: C31H39BrN8O3
• Molecular Weight: 651.61 g/mol
• Exact Mass: 650.23
• IUPAC Name: [(1S,2S,3R,4R)-3-[[6-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)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/C31H39BrN8O3/c1-38-11-13-40(14-12-38)20-7-9-39(10-8-20)21-5-6-22(24(16-21)42-2)29-36-27-26(23(32)17-34-30(27)37-29)35-25-18-3-4-19(15-18)28(25)43-31(33)41/h3-6,16-20,25,28H,7-15H2,1-2H3,(H2,33,41)(H2,34,35,36,37)/t18-,19+,25+,28-/m0/s1
• InChIKey: YEBBUSTWBRYWHT-OPWVBLOTSA-N
• XLogP: 4.06
• TPSA: 124.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.61
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
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-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-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-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate (CID 118643722) is [(1S,2S,3R,4R)-3-[[6-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-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-(4-methylpiperazin-1-yl)piperidin-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-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate is COc1cc(N2CCC(N3CCN(C)CC3)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-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate?

The InChIKey is YEBBUSTWBRYWHT-OPWVBLOTSA-N. The full InChI is InChI=1S/C31H39BrN8O3/c1-38-11-13-40(14-12-38)20-7-9-39(10-8-20)21-5-6-22(24(16-21)42-2)29-36-27-26(23(32)17-34-30(27)37-29)35-25-18-3-4-19(15-18)28(25)43-31(33)41/h3-6,16-20,25,28H,7-15H2,1-2H3,(H2,33,41)(H2,34,35,36,37)/t18-,19+,25+,28-/m0/s1.

What are the key properties of [(1S,2S,3R,4R)-3-[[6-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-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-(4-methylpiperazin-1-yl)piperidin-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 651.61 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4R)-3-[[6-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-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 118643722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).