(2Z)-4-hydroxy-2-[[1-methyl-4-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one

C30H25N3O5 — CID 46884203

About (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one

(2Z)-4-hydroxy-2-[[1-methyl-4-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one (PubChem CID 46884203) has the molecular formula C30H25N3O5 and a molecular weight of 507.55 g/mol. Its IUPAC name is (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one.

Molecular Properties

• Compound Name: (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
• PubChem CID: 46884203
• Molecular Formula: C30H25N3O5
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.18
• IUPAC Name: (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
• SMILES: Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)N4CC5CCC(C4)O5)cc3)ccnc21
• InChI: InChI=1S/C30H25N3O5/c1-32-14-19(13-25-28(35)27-23(34)3-2-4-24(27)38-25)26-22(11-12-31-29(26)32)17-5-7-18(8-6-17)30(36)33-15-20-9-10-21(16-33)37-20/h2-8,11-14,20-21,34H,9-10,15-16H2,1H3/b25-13-
• InChIKey: WPNCPKGXCPBKKQ-MXAYSNPKSA-N
• XLogP: 4.57
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?

The IUPAC name of (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one (CID 46884203) is (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one.

What is the SMILES notation for (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?

The canonical SMILES for (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one is Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)N4CC5CCC(C4)O5)cc3)ccnc21.

What is the InChIKey of (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?

The InChIKey is WPNCPKGXCPBKKQ-MXAYSNPKSA-N. The full InChI is InChI=1S/C30H25N3O5/c1-32-14-19(13-25-28(35)27-23(34)3-2-4-24(27)38-25)26-22(11-12-31-29(26)32)17-5-7-18(8-6-17)30(36)33-15-20-9-10-21(16-33)37-20/h2-8,11-14,20-21,34H,9-10,15-16H2,1H3/b25-13-.

What are the key properties of (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?

(2Z)-4-hydroxy-2-[[1-methyl-4-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one has a molecular weight of 507.55 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 46884203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).