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

C29H29N3O5 — CID 148521020

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

(E)-1-(6-amino-3-pyridinyl)-5-[7-hydroxy-5-[4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one (PubChem CID 148521020) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is (E)-1-(6-amino-3-pyridinyl)-5-[7-hydroxy-5-[4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one.

Molecular Properties

• Compound Name: (E)-1-(6-amino-3-pyridinyl)-5-[7-hydroxy-5-[4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one
• PubChem CID: 148521020
• Molecular Formula: C29H29N3O5
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.21
• IUPAC Name: (E)-1-(6-amino-3-pyridinyl)-5-[7-hydroxy-5-[4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one
• SMILES: Nc1ccc(/C=C/C(=O)CCC2Cc3cc(-c4ccc(C(=O)N5CCOCC5)cc4)cc(O)c3O2)cn1
• InChI: InChI=1S/C29H29N3O5/c30-27-10-2-19(18-31-27)1-7-24(33)8-9-25-16-23-15-22(17-26(34)28(23)37-25)20-3-5-21(6-4-20)29(35)32-11-13-36-14-12-32/h1-7,10,15,17-18,25,34H,8-9,11-14,16H2,(H2,30,31)/b7-1+
• InChIKey: MOKHXKJPRZPEIS-LREOWRDNSA-N
• XLogP: 3.88
• TPSA: 114.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
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-hydroxy-5-[4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one?

The IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[7-hydroxy-5-[4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one (CID 148521020) is (E)-1-(6-amino-3-pyridinyl)-5-[7-hydroxy-5-[4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one.

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

The canonical SMILES for (E)-1-(6-amino-3-pyridinyl)-5-[7-hydroxy-5-[4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one is Nc1ccc(/C=C/C(=O)CCC2Cc3cc(-c4ccc(C(=O)N5CCOCC5)cc4)cc(O)c3O2)cn1.

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

The InChIKey is MOKHXKJPRZPEIS-LREOWRDNSA-N. The full InChI is InChI=1S/C29H29N3O5/c30-27-10-2-19(18-31-27)1-7-24(33)8-9-25-16-23-15-22(17-26(34)28(23)37-25)20-3-5-21(6-4-20)29(35)32-11-13-36-14-12-32/h1-7,10,15,17-18,25,34H,8-9,11-14,16H2,(H2,30,31)/b7-1+.

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

(E)-1-(6-amino-3-pyridinyl)-5-[7-hydroxy-5-[4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one has a molecular weight of 499.57 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 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-hydroxy-5-[4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one is sourced from PubChem (CID 148521020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).