ethyl (2E,5E)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohepta-2,5-dienoate

C36H40N4O7 — CID 168932443

About ethyl (2E,5E)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohepta-2,5-dienoate

ethyl (2E,5E)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohepta-2,5-dienoate (PubChem CID 168932443) has the molecular formula C36H40N4O7 and a molecular weight of 640.74 g/mol. Its IUPAC name is ethyl (2E,5E)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohepta-2,5-dienoate.

Molecular Properties

• Compound Name: ethyl (2E,5E)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohepta-2,5-dienoate
• PubChem CID: 168932443
• Molecular Formula: C36H40N4O7
• Molecular Weight: 640.74 g/mol
• Exact Mass: 640.29
• IUPAC Name: ethyl (2E,5E)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohepta-2,5-dienoate
• SMILES: CCOC(=O)/C=C/C/C=C(/NC(=O)c1oc2ccccc2c1C)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
• InChI: InChI=1S/C36H40N4O7/c1-3-46-31(42)13-7-5-10-27(37-35(44)33-21(2)26-9-4-6-12-29(26)47-33)34(43)38-28-11-8-14-40(36(28)45)20-30(41)39-32-24-16-22-15-23(18-24)19-25(32)17-22/h4,6-14,22-25,32H,3,5,15-20H2,1-2H3,(H,37,44)(H,38,43)(H,39,41)/b13-7+,27-10+
• InChIKey: UMGWNXXJHGOCCB-ANWOTAHSSA-N
• XLogP: 4.61
• TPSA: 148.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.74
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
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 ethyl (2E,5E)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohepta-2,5-dienoate?

The IUPAC name of ethyl (2E,5E)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohepta-2,5-dienoate (CID 168932443) is ethyl (2E,5E)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohepta-2,5-dienoate.

What is the SMILES notation for ethyl (2E,5E)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohepta-2,5-dienoate?

The canonical SMILES for ethyl (2E,5E)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohepta-2,5-dienoate is CCOC(=O)/C=C/C/C=C(/NC(=O)c1oc2ccccc2c1C)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O.

What is the InChIKey of ethyl (2E,5E)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohepta-2,5-dienoate?

The InChIKey is UMGWNXXJHGOCCB-ANWOTAHSSA-N. The full InChI is InChI=1S/C36H40N4O7/c1-3-46-31(42)13-7-5-10-27(37-35(44)33-21(2)26-9-4-6-12-29(26)47-33)34(43)38-28-11-8-14-40(36(28)45)20-30(41)39-32-24-16-22-15-23(18-24)19-25(32)17-22/h4,6-14,22-25,32H,3,5,15-20H2,1-2H3,(H,37,44)(H,38,43)(H,39,41)/b13-7+,27-10+.

What are the key properties of ethyl (2E,5E)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohepta-2,5-dienoate?

ethyl (2E,5E)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohepta-2,5-dienoate has a molecular weight of 640.74 g/mol, XLogP of 4.61, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5E)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohepta-2,5-dienoate is sourced from PubChem (CID 168932443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).