1-[(2Z)-2-[[4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea

C34H35N7O5 — CID 46884072

About 1-[(2Z)-2-[[4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea

1-[(2Z)-2-[[4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea (PubChem CID 46884072) has the molecular formula C34H35N7O5 and a molecular weight of 621.70 g/mol. Its IUPAC name is 1-[(2Z)-2-[[4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea.

Molecular Properties

• Compound Name: 1-[(2Z)-2-[[4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea
• PubChem CID: 46884072
• Molecular Formula: C34H35N7O5
• Molecular Weight: 621.70 g/mol
• Exact Mass: 621.27
• IUPAC Name: 1-[(2Z)-2-[[4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea
• SMILES: COC1CCN(C(=O)C2CCN(c3ccnc4c3c(/C=C3\Oc5ccc(NC(=O)Nc6cccnc6)cc5C3=O)cn4C)CC2)C1
• InChI: InChI=1S/C34H35N7O5/c1-39-19-22(16-29-31(42)26-17-23(5-6-28(26)46-29)37-34(44)38-24-4-3-11-35-18-24)30-27(7-12-36-32(30)39)40-13-8-21(9-14-40)33(43)41-15-10-25(20-41)45-2/h3-7,11-12,16-19,21,25H,8-10,13-15,20H2,1-2H3,(H2,37,38,44)/b29-16-
• InChIKey: QEZWCJGAMDEIKI-MWLSYYOVSA-N
• XLogP: 4.69
• TPSA: 130.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.70
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2Z)-2-[[4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?

The IUPAC name of 1-[(2Z)-2-[[4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea (CID 46884072) is 1-[(2Z)-2-[[4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea.

What is the SMILES notation for 1-[(2Z)-2-[[4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?

The canonical SMILES for 1-[(2Z)-2-[[4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea is COC1CCN(C(=O)C2CCN(c3ccnc4c3c(/C=C3\Oc5ccc(NC(=O)Nc6cccnc6)cc5C3=O)cn4C)CC2)C1.

What is the InChIKey of 1-[(2Z)-2-[[4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?

The InChIKey is QEZWCJGAMDEIKI-MWLSYYOVSA-N. The full InChI is InChI=1S/C34H35N7O5/c1-39-19-22(16-29-31(42)26-17-23(5-6-28(26)46-29)37-34(44)38-24-4-3-11-35-18-24)30-27(7-12-36-32(30)39)40-13-8-21(9-14-40)33(43)41-15-10-25(20-41)45-2/h3-7,11-12,16-19,21,25H,8-10,13-15,20H2,1-2H3,(H2,37,38,44)/b29-16-.

What are the key properties of 1-[(2Z)-2-[[4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?

1-[(2Z)-2-[[4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea has a molecular weight of 621.70 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2Z)-2-[[4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea is sourced from PubChem (CID 46884072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).