[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]methyl]benzimidazol-5-yl]methanone

C35H35N9O3 — CID 166017465

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]methyl]benzimidazol-5-yl]methanone

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]methyl]benzimidazol-5-yl]methanone (PubChem CID 166017465) has the molecular formula C35H35N9O3 and a molecular weight of 629.73 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]methyl]benzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]methyl]benzimidazol-5-yl]methanone
• PubChem CID: 166017465
• Molecular Formula: C35H35N9O3
• Molecular Weight: 629.73 g/mol
• Exact Mass: 629.29
• IUPAC Name: [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]methyl]benzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4cccnc4n3CC3CC3)n(Cc3cnn(-c4ccc[n+]([O-])c4)c3)c12
• InChI: InChI=1S/C35H35N9O3/c1-47-30-14-25(35(45)42-19-24-8-9-28(42)31(24)36)12-27-32(30)43(17-22-15-38-44(18-22)26-5-3-11-40(46)20-26)34(39-27)29-13-23-4-2-10-37-33(23)41(29)16-21-6-7-21/h2-5,10-15,18,20-21,24,28,31H,6-9,16-17,19,36H2,1H3/t24?,28?,31-/m1/s1
• InChIKey: XHMLWSLHBFKWTD-QYHPCCJNSA-N
• XLogP: 3.90
• TPSA: 135.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.73
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]methyl]benzimidazol-5-yl]methanone?

The IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]methyl]benzimidazol-5-yl]methanone (CID 166017465) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]methyl]benzimidazol-5-yl]methanone.

What is the SMILES notation for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]methyl]benzimidazol-5-yl]methanone?

The canonical SMILES for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]methyl]benzimidazol-5-yl]methanone is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4cccnc4n3CC3CC3)n(Cc3cnn(-c4ccc[n+]([O-])c4)c3)c12.

What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]methyl]benzimidazol-5-yl]methanone?

The InChIKey is XHMLWSLHBFKWTD-QYHPCCJNSA-N. The full InChI is InChI=1S/C35H35N9O3/c1-47-30-14-25(35(45)42-19-24-8-9-28(42)31(24)36)12-27-32(30)43(17-22-15-38-44(18-22)26-5-3-11-40(46)20-26)34(39-27)29-13-23-4-2-10-37-33(23)41(29)16-21-6-7-21/h2-5,10-15,18,20-21,24,28,31H,6-9,16-17,19,36H2,1H3/t24?,28?,31-/m1/s1.

What are the key properties of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]methyl]benzimidazol-5-yl]methanone?

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]methyl]benzimidazol-5-yl]methanone has a molecular weight of 629.73 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]methyl]benzimidazol-5-yl]methanone is sourced from PubChem (CID 166017465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).