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

C25H28N6O3 — CID 118643712

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

[(1S,2S,3R,4R)-3-[[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate (PubChem CID 118643712) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is [(1S,2S,3R,4R)-3-[[2-[4-(morpholin-4-ylmethyl)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-[[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
• PubChem CID: 118643712
• Molecular Formula: C25H28N6O3
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.22
• IUPAC Name: [(1S,2S,3R,4R)-3-[[2-[4-(morpholin-4-ylmethyl)phenyl]-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](Nc2ccnc3nc(-c4ccc(CN5CCOCC5)cc4)[nH]c23)[C@H]2C=C[C@@H]1C2
• InChI: InChI=1S/C25H28N6O3/c26-25(32)34-22-18-6-5-17(13-18)20(22)28-19-7-8-27-24-21(19)29-23(30-24)16-3-1-15(2-4-16)14-31-9-11-33-12-10-31/h1-8,17-18,20,22H,9-14H2,(H2,26,32)(H2,27,28,29,30)/t17-,18+,20+,22-/m0/s1
• InChIKey: BERDJCXMJAAMHW-IKLNAOFOSA-N
• XLogP: 2.91
• TPSA: 118.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[[2-[4-(morpholin-4-ylmethyl)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-[[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate (CID 118643712) is [(1S,2S,3R,4R)-3-[[2-[4-(morpholin-4-ylmethyl)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-[[2-[4-(morpholin-4-ylmethyl)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-[[2-[4-(morpholin-4-ylmethyl)phenyl]-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](Nc2ccnc3nc(-c4ccc(CN5CCOCC5)cc4)[nH]c23)[C@H]2C=C[C@@H]1C2.

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

The InChIKey is BERDJCXMJAAMHW-IKLNAOFOSA-N. The full InChI is InChI=1S/C25H28N6O3/c26-25(32)34-22-18-6-5-17(13-18)20(22)28-19-7-8-27-24-21(19)29-23(30-24)16-3-1-15(2-4-16)14-31-9-11-33-12-10-31/h1-8,17-18,20,22H,9-14H2,(H2,26,32)(H2,27,28,29,30)/t17-,18+,20+,22-/m0/s1.

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

[(1S,2S,3R,4R)-3-[[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate has a molecular weight of 460.54 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4R)-3-[[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate is sourced from PubChem (CID 118643712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).