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

C23H24BrN7O3 — CID 118643602

About [(1S,2S,3R,4R)-3-[[6-bromo-2-(6-morpholin-4-yl-3-pyridinyl)-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-(6-morpholin-4-yl-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate (PubChem CID 118643602) has the molecular formula C23H24BrN7O3 and a molecular weight of 526.40 g/mol. Its IUPAC name is [(1S,2S,3R,4R)-3-[[6-bromo-2-(6-morpholin-4-yl-3-pyridinyl)-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-(6-morpholin-4-yl-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
• PubChem CID: 118643602
• Molecular Formula: C23H24BrN7O3
• Molecular Weight: 526.40 g/mol
• Exact Mass: 525.11
• IUPAC Name: [(1S,2S,3R,4R)-3-[[6-bromo-2-(6-morpholin-4-yl-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
• SMILES: NC(=O)O[C@@H]1[C@H](Nc2c(Br)cnc3nc(-c4ccc(N5CCOCC5)nc4)[nH]c23)[C@H]2C=C[C@@H]1C2
• InChI: InChI=1S/C23H24BrN7O3/c24-15-11-27-22-19(18(15)28-17-12-1-2-13(9-12)20(17)34-23(25)32)29-21(30-22)14-3-4-16(26-10-14)31-5-7-33-8-6-31/h1-4,10-13,17,20H,5-9H2,(H2,25,32)(H2,27,28,29,30)/t12-,13+,17+,20-/m0/s1
• InChIKey: QUQUXFALWLAWND-IFGKTQOSSA-N
• XLogP: 3.07
• TPSA: 131.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.40
LogP ≤ 5	3.07
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-(6-morpholin-4-yl-3-pyridinyl)-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-(6-morpholin-4-yl-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate (CID 118643602) is [(1S,2S,3R,4R)-3-[[6-bromo-2-(6-morpholin-4-yl-3-pyridinyl)-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-(6-morpholin-4-yl-3-pyridinyl)-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-(6-morpholin-4-yl-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate is NC(=O)O[C@@H]1[C@H](Nc2c(Br)cnc3nc(-c4ccc(N5CCOCC5)nc4)[nH]c23)[C@H]2C=C[C@@H]1C2.

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

The InChIKey is QUQUXFALWLAWND-IFGKTQOSSA-N. The full InChI is InChI=1S/C23H24BrN7O3/c24-15-11-27-22-19(18(15)28-17-12-1-2-13(9-12)20(17)34-23(25)32)29-21(30-22)14-3-4-16(26-10-14)31-5-7-33-8-6-31/h1-4,10-13,17,20H,5-9H2,(H2,25,32)(H2,27,28,29,30)/t12-,13+,17+,20-/m0/s1.

What are the key properties of [(1S,2S,3R,4R)-3-[[6-bromo-2-(6-morpholin-4-yl-3-pyridinyl)-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-(6-morpholin-4-yl-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate has a molecular weight of 526.40 g/mol, XLogP of 3.07, 5 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-(6-morpholin-4-yl-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate is sourced from PubChem (CID 118643602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).