N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[[4-[3-(4-ethylpiperazine-1-carbonyl)-1-adamantyl]phenyl]methyl]-5-(4-methylphenyl)adamantane-1-carboxamide

C49H66N4O2 — CID 175631763

About N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[[4-[3-(4-ethylpiperazine-1-carbonyl)-1-adamantyl]phenyl]methyl]-5-(4-methylphenyl)adamantane-1-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[[4-[3-(4-ethylpiperazine-1-carbonyl)-1-adamantyl]phenyl]methyl]-5-(4-methylphenyl)adamantane-1-carboxamide (PubChem CID 175631763) has the molecular formula C49H66N4O2 and a molecular weight of 743.09 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[[4-[3-(4-ethylpiperazine-1-carbonyl)-1-adamantyl]phenyl]methyl]-5-(4-methylphenyl)adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[[4-[3-(4-ethylpiperazine-1-carbonyl)-1-adamantyl]phenyl]methyl]-5-(4-methylphenyl)adamantane-1-carboxamide
• PubChem CID: 175631763
• Molecular Formula: C49H66N4O2
• Molecular Weight: 743.09 g/mol
• Exact Mass: 742.52
• IUPAC Name: N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[[4-[3-(4-ethylpiperazine-1-carbonyl)-1-adamantyl]phenyl]methyl]-5-(4-methylphenyl)adamantane-1-carboxamide
• SMILES: CCN1CCN(C(=O)C23CC4CC(C2)CC(c2ccc(CC56CC7CC(C(=O)NC8CN9CCC8CC9)(C5)CC(c5ccc(C)cc5)(C7)C6)cc2)(C4)C3)CC1
• InChI: InChI=1S/C49H66N4O2/c1-3-51-16-18-53(19-17-51)44(55)47-25-36-20-37(26-47)24-46(23-36,32-47)40-10-6-35(7-11-40)21-45-22-38-27-48(30-45,41-8-4-34(2)5-9-41)33-49(28-38,31-45)43(54)50-42-29-52-14-12-39(42)13-15-52/h4-11,36-39,42H,3,12-33H2,1-2H3,(H,50,54)
• InChIKey: LYBGRIALUBYLMJ-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.09
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[[4-[3-(4-ethylpiperazine-1-carbonyl)-1-adamantyl]phenyl]methyl]-5-(4-methylphenyl)adamantane-1-carboxamide?

The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[[4-[3-(4-ethylpiperazine-1-carbonyl)-1-adamantyl]phenyl]methyl]-5-(4-methylphenyl)adamantane-1-carboxamide (CID 175631763) is N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[[4-[3-(4-ethylpiperazine-1-carbonyl)-1-adamantyl]phenyl]methyl]-5-(4-methylphenyl)adamantane-1-carboxamide.

What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[[4-[3-(4-ethylpiperazine-1-carbonyl)-1-adamantyl]phenyl]methyl]-5-(4-methylphenyl)adamantane-1-carboxamide?

The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[[4-[3-(4-ethylpiperazine-1-carbonyl)-1-adamantyl]phenyl]methyl]-5-(4-methylphenyl)adamantane-1-carboxamide is CCN1CCN(C(=O)C23CC4CC(C2)CC(c2ccc(CC56CC7CC(C(=O)NC8CN9CCC8CC9)(C5)CC(c5ccc(C)cc5)(C7)C6)cc2)(C4)C3)CC1.

What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[[4-[3-(4-ethylpiperazine-1-carbonyl)-1-adamantyl]phenyl]methyl]-5-(4-methylphenyl)adamantane-1-carboxamide?

The InChIKey is LYBGRIALUBYLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H66N4O2/c1-3-51-16-18-53(19-17-51)44(55)47-25-36-20-37(26-47)24-46(23-36,32-47)40-10-6-35(7-11-40)21-45-22-38-27-48(30-45,41-8-4-34(2)5-9-41)33-49(28-38,31-45)43(54)50-42-29-52-14-12-39(42)13-15-52/h4-11,36-39,42H,3,12-33H2,1-2H3,(H,50,54).

What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[[4-[3-(4-ethylpiperazine-1-carbonyl)-1-adamantyl]phenyl]methyl]-5-(4-methylphenyl)adamantane-1-carboxamide?

N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[[4-[3-(4-ethylpiperazine-1-carbonyl)-1-adamantyl]phenyl]methyl]-5-(4-methylphenyl)adamantane-1-carboxamide has a molecular weight of 743.09 g/mol, XLogP of 7.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[[4-[3-(4-ethylpiperazine-1-carbonyl)-1-adamantyl]phenyl]methyl]-5-(4-methylphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 175631763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).