(2Z)-4-hydroxy-2-[[1-methyl-4-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one

C30H32N4O5 — CID 69023710

About (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one

(2Z)-4-hydroxy-2-[[1-methyl-4-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one (PubChem CID 69023710) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-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-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
• PubChem CID: 69023710
• Molecular Formula: C30H32N4O5
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.24
• IUPAC Name: (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-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)N4C5CCCC4COC5)CC3)ccnc21
• InChI: InChI=1S/C30H32N4O5/c1-32-15-19(14-25-28(36)27-23(35)6-3-7-24(27)39-25)26-22(8-11-31-29(26)32)33-12-9-18(10-13-33)30(37)34-20-4-2-5-21(34)17-38-16-20/h3,6-8,11,14-15,18,20-21,35H,2,4-5,9-10,12-13,16-17H2,1H3/b25-14-
• InChIKey: HOBOEYHPQBDNRE-QFEZKATASA-N
• XLogP: 3.89
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	3.89
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-(3-oxa-9-azabicyclo[3.3.1]nonane-9-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-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one (CID 69023710) is (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-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-(3-oxa-9-azabicyclo[3.3.1]nonane-9-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-(3-oxa-9-azabicyclo[3.3.1]nonane-9-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)N4C5CCCC4COC5)CC3)ccnc21.

What is the InChIKey of (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?

The InChIKey is HOBOEYHPQBDNRE-QFEZKATASA-N. The full InChI is InChI=1S/C30H32N4O5/c1-32-15-19(14-25-28(36)27-23(35)6-3-7-24(27)39-25)26-22(8-11-31-29(26)32)33-12-9-18(10-13-33)30(37)34-20-4-2-5-21(34)17-38-16-20/h3,6-8,11,14-15,18,20-21,35H,2,4-5,9-10,12-13,16-17H2,1H3/b25-14-.

What are the key properties of (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?

(2Z)-4-hydroxy-2-[[1-methyl-4-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one has a molecular weight of 528.61 g/mol, XLogP of 3.89, 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-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 69023710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).