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

C29H30N4O5 — CID 46884204

About (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)piperidin-1-yl]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)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one (PubChem CID 46884204) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)piperidin-1-yl]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)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
• PubChem CID: 46884204
• Molecular Formula: C29H30N4O5
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.22
• IUPAC Name: (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
• SMILES: Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(N3CCC(C(=O)N4CC5CCC(C4)O5)CC3)ccnc21
• InChI: InChI=1S/C29H30N4O5/c1-31-14-18(13-24-27(35)26-22(34)3-2-4-23(26)38-24)25-21(7-10-30-28(25)31)32-11-8-17(9-12-32)29(36)33-15-19-5-6-20(16-33)37-19/h2-4,7,10,13-14,17,19-20,34H,5-6,8-9,11-12,15-16H2,1H3/b24-13-
• InChIKey: DQBWVSRNMDACJQ-CFRMEGHHSA-N
• XLogP: 3.50
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)piperidin-1-yl]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)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one (CID 46884204) is (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)piperidin-1-yl]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)piperidin-1-yl]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)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one is Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(N3CCC(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)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?

The InChIKey is DQBWVSRNMDACJQ-CFRMEGHHSA-N. The full InChI is InChI=1S/C29H30N4O5/c1-31-14-18(13-24-27(35)26-22(34)3-2-4-23(26)38-24)25-21(7-10-30-28(25)31)32-11-8-17(9-12-32)29(36)33-15-19-5-6-20(16-33)37-19/h2-4,7,10,13-14,17,19-20,34H,5-6,8-9,11-12,15-16H2,1H3/b24-13-.

What are the key properties of (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)piperidin-1-yl]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)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one has a molecular weight of 514.58 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 8 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)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 46884204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).