(2Z)-4-hydroxy-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one

C28H31N5O4 — CID 46830277

About (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one

(2Z)-4-hydroxy-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one (PubChem CID 46830277) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(4-methylpiperazine-1-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-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
• PubChem CID: 46830277
• Molecular Formula: C28H31N5O4
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.24
• IUPAC Name: (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
• SMILES: CN1CCN(C(=O)C2CCN(c3ccnc4c3c(/C=C3\Oc5cccc(O)c5C3=O)cn4C)CC2)CC1
• InChI: InChI=1S/C28H31N5O4/c1-30-12-14-33(15-13-30)28(36)18-7-10-32(11-8-18)20-6-9-29-27-24(20)19(17-31(27)2)16-23-26(35)25-21(34)4-3-5-22(25)37-23/h3-6,9,16-18,34H,7-8,10-15H2,1-2H3/b23-16-
• InChIKey: OZSMHSFVPXRVBD-KQWNVCNZSA-N
• XLogP: 2.89
• TPSA: 91.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	2.89
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-(4-methylpiperazine-1-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-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one (CID 46830277) is (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(4-methylpiperazine-1-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-(4-methylpiperazine-1-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-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one is CN1CCN(C(=O)C2CCN(c3ccnc4c3c(/C=C3\Oc5cccc(O)c5C3=O)cn4C)CC2)CC1.

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

The InChIKey is OZSMHSFVPXRVBD-KQWNVCNZSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-30-12-14-33(15-13-30)28(36)18-7-10-32(11-8-18)20-6-9-29-27-24(20)19(17-31(27)2)16-23-26(35)25-21(34)4-3-5-22(25)37-23/h3-6,9,16-18,34H,7-8,10-15H2,1-2H3/b23-16-.

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

(2Z)-4-hydroxy-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one has a molecular weight of 501.59 g/mol, XLogP of 2.89, 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-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 46830277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).