N-[2-[2-[2-[2-[[(2S)-2-cyclohexyl-2-[[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide

C61H82N10O10 — CID 176580870

About N-[2-[2-[2-[2-[[(2S)-2-cyclohexyl-2-[[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide

N-[2-[2-[2-[2-[[(2S)-2-cyclohexyl-2-[[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (PubChem CID 176580870) has the molecular formula C61H82N10O10 and a molecular weight of 1115.39 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[[(2S)-2-cyclohexyl-2-[[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[[(2S)-2-cyclohexyl-2-[[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
• PubChem CID: 176580870
• Molecular Formula: C61H82N10O10
• Molecular Weight: 1115.39 g/mol
• Exact Mass: 1114.62
• IUPAC Name: N-[2-[2-[2-[2-[[(2S)-2-cyclohexyl-2-[[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
• SMILES: CCOc1cc(OC)ccc1CNCC(=O)N1CCCC(c2cccc(C(=O)N[C@H](C(=O)NCCOCCOCCOCCNC(=O)c3ccc(N4CCN(Cc5cnc6cc(CC)c(=O)[nH]c6c5)CC4)cn3)C3CCCCC3)c2)C1
• InChI: InChI=1S/C61H82N10O10/c1-4-44-35-53-54(67-58(44)73)33-43(37-65-53)41-69-23-25-70(26-24-69)50-17-19-52(66-39-50)60(75)63-20-27-78-29-31-80-32-30-79-28-21-64-61(76)57(45-11-7-6-8-12-45)68-59(74)47-14-9-13-46(34-47)49-15-10-22-71(42-49)56(72)40-62-38-48-16-18-51(77-3)36-55(48)81-5-2/h9,13-14,16-19,33-37,39,45,49,57,62H,4-8,10-12,15,20-32,38,40-42H2,1-3H3,(H,63,75)(H,64,76)(H,67,73)(H,68,74)/t49?,57-/m0/s1
• InChIKey: LTQWXXDQGNQKKD-FVORXJMYSA-N
• XLogP: 5.38
• TPSA: 230.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.39
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[[(2S)-2-cyclohexyl-2-[[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?

The IUPAC name of N-[2-[2-[2-[2-[[(2S)-2-cyclohexyl-2-[[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (CID 176580870) is N-[2-[2-[2-[2-[[(2S)-2-cyclohexyl-2-[[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[2-[2-[2-[[(2S)-2-cyclohexyl-2-[[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?

The canonical SMILES for N-[2-[2-[2-[2-[[(2S)-2-cyclohexyl-2-[[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide is CCOc1cc(OC)ccc1CNCC(=O)N1CCCC(c2cccc(C(=O)N[C@H](C(=O)NCCOCCOCCOCCNC(=O)c3ccc(N4CCN(Cc5cnc6cc(CC)c(=O)[nH]c6c5)CC4)cn3)C3CCCCC3)c2)C1.

What is the InChIKey of N-[2-[2-[2-[2-[[(2S)-2-cyclohexyl-2-[[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?

The InChIKey is LTQWXXDQGNQKKD-FVORXJMYSA-N. The full InChI is InChI=1S/C61H82N10O10/c1-4-44-35-53-54(67-58(44)73)33-43(37-65-53)41-69-23-25-70(26-24-69)50-17-19-52(66-39-50)60(75)63-20-27-78-29-31-80-32-30-79-28-21-64-61(76)57(45-11-7-6-8-12-45)68-59(74)47-14-9-13-46(34-47)49-15-10-22-71(42-49)56(72)40-62-38-48-16-18-51(77-3)36-55(48)81-5-2/h9,13-14,16-19,33-37,39,45,49,57,62H,4-8,10-12,15,20-32,38,40-42H2,1-3H3,(H,63,75)(H,64,76)(H,67,73)(H,68,74)/t49?,57-/m0/s1.

What are the key properties of N-[2-[2-[2-[2-[[(2S)-2-cyclohexyl-2-[[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?

N-[2-[2-[2-[2-[[(2S)-2-cyclohexyl-2-[[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 1115.39 g/mol, XLogP of 5.38, 29 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[[(2S)-2-cyclohexyl-2-[[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 176580870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).