methyl 2-[1-[2-[N-ethyl-2-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]anilino]-2-oxoethyl]cyclohexyl]acetate

C37H48N4O5 — CID 59779361

About methyl 2-[1-[2-[N-ethyl-2-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]anilino]-2-oxoethyl]cyclohexyl]acetate

methyl 2-[1-[2-[N-ethyl-2-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]anilino]-2-oxoethyl]cyclohexyl]acetate (PubChem CID 59779361) has the molecular formula C37H48N4O5 and a molecular weight of 628.81 g/mol. Its IUPAC name is methyl 2-[1-[2-[N-ethyl-2-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]anilino]-2-oxoethyl]cyclohexyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[1-[2-[N-ethyl-2-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]anilino]-2-oxoethyl]cyclohexyl]acetate
• PubChem CID: 59779361
• Molecular Formula: C37H48N4O5
• Molecular Weight: 628.81 g/mol
• Exact Mass: 628.36
• IUPAC Name: methyl 2-[1-[2-[N-ethyl-2-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]anilino]-2-oxoethyl]cyclohexyl]acetate
• SMILES: CCN(C(=O)CC1(CC(=O)OC)CCCCC1)c1ccccc1CCN1CCC(N(C(=O)c2ccco2)c2ccc(C)cn2)CC1
• InChI: InChI=1S/C37H48N4O5/c1-4-40(34(42)25-37(26-35(43)45-3)19-8-5-9-20-37)31-12-7-6-11-29(31)16-21-39-22-17-30(18-23-39)41(33-15-14-28(2)27-38-33)36(44)32-13-10-24-46-32/h6-7,10-15,24,27,30H,4-5,8-9,16-23,25-26H2,1-3H3
• InChIKey: JFJCSSYVSNGLDP-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 96.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.81
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[1-[2-[N-ethyl-2-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]anilino]-2-oxoethyl]cyclohexyl]acetate (CID 59779361) is methyl 2-[1-[2-[N-ethyl-2-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]anilino]-2-oxoethyl]cyclohexyl]acetate.

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

The canonical SMILES for methyl 2-[1-[2-[N-ethyl-2-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]anilino]-2-oxoethyl]cyclohexyl]acetate is CCN(C(=O)CC1(CC(=O)OC)CCCCC1)c1ccccc1CCN1CCC(N(C(=O)c2ccco2)c2ccc(C)cn2)CC1.

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

The InChIKey is JFJCSSYVSNGLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O5/c1-4-40(34(42)25-37(26-35(43)45-3)19-8-5-9-20-37)31-12-7-6-11-29(31)16-21-39-22-17-30(18-23-39)41(33-15-14-28(2)27-38-33)36(44)32-13-10-24-46-32/h6-7,10-15,24,27,30H,4-5,8-9,16-23,25-26H2,1-3H3.

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

methyl 2-[1-[2-[N-ethyl-2-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]anilino]-2-oxoethyl]cyclohexyl]acetate has a molecular weight of 628.81 g/mol, XLogP of 6.59, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[2-[N-ethyl-2-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]anilino]-2-oxoethyl]cyclohexyl]acetate is sourced from PubChem (CID 59779361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).