N-[2-(4-methoxyphenyl)ethyl]-3-[[4-[3-[1-[[2-[4-[[[4-[[4-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]methyl]benzoyl]amino]methyl]naphthalen-1-yl]-4-pyridinyl]methyl]piperidin-4-yl]propyl]piperidin-1-yl]methyl]benzamide

C72H87N9O4 — CID 143495531

About N-[2-(4-methoxyphenyl)ethyl]-3-[[4-[3-[1-[[2-[4-[[[4-[[4-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]methyl]benzoyl]amino]methyl]naphthalen-1-yl]-4-pyridinyl]methyl]piperidin-4-yl]propyl]piperidin-1-yl]methyl]benzamide

N-[2-(4-methoxyphenyl)ethyl]-3-[[4-[3-[1-[[2-[4-[[[4-[[4-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]methyl]benzoyl]amino]methyl]naphthalen-1-yl]-4-pyridinyl]methyl]piperidin-4-yl]propyl]piperidin-1-yl]methyl]benzamide (PubChem CID 143495531) has the molecular formula C72H87N9O4 and a molecular weight of 1142.55 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-3-[[4-[3-[1-[[2-[4-[[[4-[[4-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]methyl]benzoyl]amino]methyl]naphthalen-1-yl]-4-pyridinyl]methyl]piperidin-4-yl]propyl]piperidin-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-(4-methoxyphenyl)ethyl]-3-[[4-[3-[1-[[2-[4-[[[4-[[4-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]methyl]benzoyl]amino]methyl]naphthalen-1-yl]-4-pyridinyl]methyl]piperidin-4-yl]propyl]piperidin-1-yl]methyl]benzamide
• PubChem CID: 143495531
• Molecular Formula: C72H87N9O4
• Molecular Weight: 1142.55 g/mol
• Exact Mass: 1141.69
• IUPAC Name: N-[2-(4-methoxyphenyl)ethyl]-3-[[4-[3-[1-[[2-[4-[[[4-[[4-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]methyl]benzoyl]amino]methyl]naphthalen-1-yl]-4-pyridinyl]methyl]piperidin-4-yl]propyl]piperidin-1-yl]methyl]benzamide
• SMILES: COc1ccc(CCNC(=O)c2cccc(CN3CCC(CCCC4CCN(Cc5ccnc(-c6ccc(CNC(=O)c7ccc(CN8CCCN(C(=O)C9CCN(Cc%10ccncc%10)CC9)CC8)cc7)c7ccccc67)c5)CC4)CC3)c2)cc1
• InChI: InChI=1S/C72H87N9O4/c1-85-65-20-15-56(16-21-65)25-36-75-71(83)63-10-5-9-59(47-63)52-78-39-27-54(28-40-78)7-4-8-55-29-41-79(42-30-55)53-60-26-35-74-69(48-60)68-22-19-64(66-11-2-3-12-67(66)68)49-76-70(82)61-17-13-57(14-18-61)50-77-37-6-38-81(46-45-77)72(84)62-31-43-80(44-32-62)51-58-23-33-73-34-24-58/h2-3,5,9-24,26,33-35,47-48,54-55,62H,4,6-8,25,27-32,36-46,49-53H2,1H3,(H,75,83)(H,76,82)
• InChIKey: MMQHQPFZWODBAL-UHFFFAOYSA-N
• XLogP: 11.45
• TPSA: 126.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1142.55
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-3-[[4-[3-[1-[[2-[4-[[[4-[[4-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]methyl]benzoyl]amino]methyl]naphthalen-1-yl]-4-pyridinyl]methyl]piperidin-4-yl]propyl]piperidin-1-yl]methyl]benzamide?

The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-3-[[4-[3-[1-[[2-[4-[[[4-[[4-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]methyl]benzoyl]amino]methyl]naphthalen-1-yl]-4-pyridinyl]methyl]piperidin-4-yl]propyl]piperidin-1-yl]methyl]benzamide (CID 143495531) is N-[2-(4-methoxyphenyl)ethyl]-3-[[4-[3-[1-[[2-[4-[[[4-[[4-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]methyl]benzoyl]amino]methyl]naphthalen-1-yl]-4-pyridinyl]methyl]piperidin-4-yl]propyl]piperidin-1-yl]methyl]benzamide.

What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-3-[[4-[3-[1-[[2-[4-[[[4-[[4-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]methyl]benzoyl]amino]methyl]naphthalen-1-yl]-4-pyridinyl]methyl]piperidin-4-yl]propyl]piperidin-1-yl]methyl]benzamide?

The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-3-[[4-[3-[1-[[2-[4-[[[4-[[4-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]methyl]benzoyl]amino]methyl]naphthalen-1-yl]-4-pyridinyl]methyl]piperidin-4-yl]propyl]piperidin-1-yl]methyl]benzamide is COc1ccc(CCNC(=O)c2cccc(CN3CCC(CCCC4CCN(Cc5ccnc(-c6ccc(CNC(=O)c7ccc(CN8CCCN(C(=O)C9CCN(Cc%10ccncc%10)CC9)CC8)cc7)c7ccccc67)c5)CC4)CC3)c2)cc1.

What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-3-[[4-[3-[1-[[2-[4-[[[4-[[4-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]methyl]benzoyl]amino]methyl]naphthalen-1-yl]-4-pyridinyl]methyl]piperidin-4-yl]propyl]piperidin-1-yl]methyl]benzamide?

The InChIKey is MMQHQPFZWODBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H87N9O4/c1-85-65-20-15-56(16-21-65)25-36-75-71(83)63-10-5-9-59(47-63)52-78-39-27-54(28-40-78)7-4-8-55-29-41-79(42-30-55)53-60-26-35-74-69(48-60)68-22-19-64(66-11-2-3-12-67(66)68)49-76-70(82)61-17-13-57(14-18-61)50-77-37-6-38-81(46-45-77)72(84)62-31-43-80(44-32-62)51-58-23-33-73-34-24-58/h2-3,5,9-24,26,33-35,47-48,54-55,62H,4,6-8,25,27-32,36-46,49-53H2,1H3,(H,75,83)(H,76,82).

What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-3-[[4-[3-[1-[[2-[4-[[[4-[[4-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]methyl]benzoyl]amino]methyl]naphthalen-1-yl]-4-pyridinyl]methyl]piperidin-4-yl]propyl]piperidin-1-yl]methyl]benzamide?

N-[2-(4-methoxyphenyl)ethyl]-3-[[4-[3-[1-[[2-[4-[[[4-[[4-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]methyl]benzoyl]amino]methyl]naphthalen-1-yl]-4-pyridinyl]methyl]piperidin-4-yl]propyl]piperidin-1-yl]methyl]benzamide has a molecular weight of 1142.55 g/mol, XLogP of 11.45, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-methoxyphenyl)ethyl]-3-[[4-[3-[1-[[2-[4-[[[4-[[4-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]methyl]benzoyl]amino]methyl]naphthalen-1-yl]-4-pyridinyl]methyl]piperidin-4-yl]propyl]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 143495531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).