(E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one

C30H29N3O5 — CID 158468243

About (E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one

(E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one (PubChem CID 158468243) has the molecular formula C30H29N3O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is (E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one.

Molecular Properties

• Compound Name: (E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one
• PubChem CID: 158468243
• Molecular Formula: C30H29N3O5
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.21
• IUPAC Name: (E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one
• SMILES: COc1cc(-c2ccc(C(=O)N3CCOCC3)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12
• InChI: InChI=1S/C30H29N3O5/c1-36-27-18-23(21-4-6-22(7-5-21)30(35)33-12-14-37-15-13-33)16-24-17-26(38-29(24)27)10-9-25(34)8-2-20-3-11-28(31)32-19-20/h2-8,11,16-19H,9-10,12-15H2,1H3,(H2,31,32)/b8-2+
• InChIKey: KKBPMOYWLASPFO-KRXBUXKQSA-N
• XLogP: 4.77
• TPSA: 107.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	4.77
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 (E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one?

The IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one (CID 158468243) is (E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one.

What is the SMILES notation for (E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one?

The canonical SMILES for (E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one is COc1cc(-c2ccc(C(=O)N3CCOCC3)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.

What is the InChIKey of (E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one?

The InChIKey is KKBPMOYWLASPFO-KRXBUXKQSA-N. The full InChI is InChI=1S/C30H29N3O5/c1-36-27-18-23(21-4-6-22(7-5-21)30(35)33-12-14-37-15-13-33)16-24-17-26(38-29(24)27)10-9-25(34)8-2-20-3-11-28(31)32-19-20/h2-8,11,16-19H,9-10,12-15H2,1H3,(H2,31,32)/b8-2+.

What are the key properties of (E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one?

(E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one has a molecular weight of 511.58 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one is sourced from PubChem (CID 158468243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).