ethyl 2-[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]iminoacetate

C30H40N4O5 — CID 69144721

About ethyl 2-[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]iminoacetate

ethyl 2-[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]iminoacetate (PubChem CID 69144721) has the molecular formula C30H40N4O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is ethyl 2-[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]iminoacetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]iminoacetate
• PubChem CID: 69144721
• Molecular Formula: C30H40N4O5
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.30
• IUPAC Name: ethyl 2-[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]iminoacetate
• SMILES: CCOC(=O)/C=N/C(=O)CC1(CCN2CCC(N(C(=O)c3ccco3)c3ccc(C)cn3)CC2)CCCCC1
• InChI: InChI=1S/C30H40N4O5/c1-3-38-28(36)22-32-27(35)20-30(13-5-4-6-14-30)15-18-33-16-11-24(12-17-33)34(26-10-9-23(2)21-31-26)29(37)25-8-7-19-39-25/h7-10,19,21-22,24H,3-6,11-18,20H2,1-2H3/b32-22+
• InChIKey: IAGDQGWDZVSLPX-WEMUVCOSSA-N
• XLogP: 4.99
• TPSA: 105.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]iminoacetate?

The IUPAC name of ethyl 2-[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]iminoacetate (CID 69144721) is ethyl 2-[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]iminoacetate.

What is the SMILES notation for ethyl 2-[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]iminoacetate?

The canonical SMILES for ethyl 2-[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]iminoacetate is CCOC(=O)/C=N/C(=O)CC1(CCN2CCC(N(C(=O)c3ccco3)c3ccc(C)cn3)CC2)CCCCC1.

What is the InChIKey of ethyl 2-[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]iminoacetate?

The InChIKey is IAGDQGWDZVSLPX-WEMUVCOSSA-N. The full InChI is InChI=1S/C30H40N4O5/c1-3-38-28(36)22-32-27(35)20-30(13-5-4-6-14-30)15-18-33-16-11-24(12-17-33)34(26-10-9-23(2)21-31-26)29(37)25-8-7-19-39-25/h7-10,19,21-22,24H,3-6,11-18,20H2,1-2H3/b32-22+.

What are the key properties of ethyl 2-[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]iminoacetate?

ethyl 2-[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]iminoacetate has a molecular weight of 536.67 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]iminoacetate is sourced from PubChem (CID 69144721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).