4-[[4-[(2R)-1-[[3-[[4-[3-[[3-[[4-[2-[[4-[(3-ethylpyrrolidin-1-yl)methyl]cyclohexyl]amino]ethyl]piperidin-1-yl]methyl]cyclobutyl]amino]propyl]piperidin-1-yl]methyl]cyclopentyl]amino]propan-2-yl]piperidin-1-yl]methyl]-N-methylcyclohexan-1-amine

C55H104N8 — CID 155331379

About 4-[[4-[(2R)-1-[[3-[[4-[3-[[3-[[4-[2-[[4-[(3-ethylpyrrolidin-1-yl)methyl]cyclohexyl]amino]ethyl]piperidin-1-yl]methyl]cyclobutyl]amino]propyl]piperidin-1-yl]methyl]cyclopentyl]amino]propan-2-yl]piperidin-1-yl]methyl]-N-methylcyclohexan-1-amine

4-[[4-[(2R)-1-[[3-[[4-[3-[[3-[[4-[2-[[4-[(3-ethylpyrrolidin-1-yl)methyl]cyclohexyl]amino]ethyl]piperidin-1-yl]methyl]cyclobutyl]amino]propyl]piperidin-1-yl]methyl]cyclopentyl]amino]propan-2-yl]piperidin-1-yl]methyl]-N-methylcyclohexan-1-amine (PubChem CID 155331379) has the molecular formula C55H104N8 and a molecular weight of 877.49 g/mol. Its IUPAC name is 4-[[4-[(2R)-1-[[3-[[4-[3-[[3-[[4-[2-[[4-[(3-ethylpyrrolidin-1-yl)methyl]cyclohexyl]amino]ethyl]piperidin-1-yl]methyl]cyclobutyl]amino]propyl]piperidin-1-yl]methyl]cyclopentyl]amino]propan-2-yl]piperidin-1-yl]methyl]-N-methylcyclohexan-1-amine.

Molecular Properties

• Compound Name: 4-[[4-[(2R)-1-[[3-[[4-[3-[[3-[[4-[2-[[4-[(3-ethylpyrrolidin-1-yl)methyl]cyclohexyl]amino]ethyl]piperidin-1-yl]methyl]cyclobutyl]amino]propyl]piperidin-1-yl]methyl]cyclopentyl]amino]propan-2-yl]piperidin-1-yl]methyl]-N-methylcyclohexan-1-amine
• PubChem CID: 155331379
• Molecular Formula: C55H104N8
• Molecular Weight: 877.49 g/mol
• Exact Mass: 876.84
• IUPAC Name: 4-[[4-[(2R)-1-[[3-[[4-[3-[[3-[[4-[2-[[4-[(3-ethylpyrrolidin-1-yl)methyl]cyclohexyl]amino]ethyl]piperidin-1-yl]methyl]cyclobutyl]amino]propyl]piperidin-1-yl]methyl]cyclopentyl]amino]propan-2-yl]piperidin-1-yl]methyl]-N-methylcyclohexan-1-amine
• SMILES: CCC1CCN(CC2CCC(NCCC3CCN(CC4CC(NCCCC5CCN(CC6CCC(NC[C@H](C)C7CCN(CC8CCC(NC)CC8)CC7)C6)CC5)C4)CC3)CC2)C1
• InChI: InChI=1S/C55H104N8/c1-4-44-18-31-63(38-44)40-48-9-14-53(15-10-48)58-26-17-46-21-29-61(30-22-46)42-50-35-55(36-50)57-25-5-6-45-19-27-60(28-20-45)41-49-11-16-54(34-49)59-37-43(2)51-23-32-62(33-24-51)39-47-7-12-52(56-3)13-8-47/h43-59H,4-42H2,1-3H3/t43-,44?,47?,48?,49?,50?,52?,53?,54?,55?/m0/s1
• InChIKey: PTGALHTXQOWXGD-NVLLIUKJSA-N
• XLogP: 8.71
• TPSA: 61.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.49
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2R)-1-[[3-[[4-[3-[[3-[[4-[2-[[4-[(3-ethylpyrrolidin-1-yl)methyl]cyclohexyl]amino]ethyl]piperidin-1-yl]methyl]cyclobutyl]amino]propyl]piperidin-1-yl]methyl]cyclopentyl]amino]propan-2-yl]piperidin-1-yl]methyl]-N-methylcyclohexan-1-amine?

The IUPAC name of 4-[[4-[(2R)-1-[[3-[[4-[3-[[3-[[4-[2-[[4-[(3-ethylpyrrolidin-1-yl)methyl]cyclohexyl]amino]ethyl]piperidin-1-yl]methyl]cyclobutyl]amino]propyl]piperidin-1-yl]methyl]cyclopentyl]amino]propan-2-yl]piperidin-1-yl]methyl]-N-methylcyclohexan-1-amine (CID 155331379) is 4-[[4-[(2R)-1-[[3-[[4-[3-[[3-[[4-[2-[[4-[(3-ethylpyrrolidin-1-yl)methyl]cyclohexyl]amino]ethyl]piperidin-1-yl]methyl]cyclobutyl]amino]propyl]piperidin-1-yl]methyl]cyclopentyl]amino]propan-2-yl]piperidin-1-yl]methyl]-N-methylcyclohexan-1-amine.

What is the SMILES notation for 4-[[4-[(2R)-1-[[3-[[4-[3-[[3-[[4-[2-[[4-[(3-ethylpyrrolidin-1-yl)methyl]cyclohexyl]amino]ethyl]piperidin-1-yl]methyl]cyclobutyl]amino]propyl]piperidin-1-yl]methyl]cyclopentyl]amino]propan-2-yl]piperidin-1-yl]methyl]-N-methylcyclohexan-1-amine?

The canonical SMILES for 4-[[4-[(2R)-1-[[3-[[4-[3-[[3-[[4-[2-[[4-[(3-ethylpyrrolidin-1-yl)methyl]cyclohexyl]amino]ethyl]piperidin-1-yl]methyl]cyclobutyl]amino]propyl]piperidin-1-yl]methyl]cyclopentyl]amino]propan-2-yl]piperidin-1-yl]methyl]-N-methylcyclohexan-1-amine is CCC1CCN(CC2CCC(NCCC3CCN(CC4CC(NCCCC5CCN(CC6CCC(NC[C@H](C)C7CCN(CC8CCC(NC)CC8)CC7)C6)CC5)C4)CC3)CC2)C1.

What is the InChIKey of 4-[[4-[(2R)-1-[[3-[[4-[3-[[3-[[4-[2-[[4-[(3-ethylpyrrolidin-1-yl)methyl]cyclohexyl]amino]ethyl]piperidin-1-yl]methyl]cyclobutyl]amino]propyl]piperidin-1-yl]methyl]cyclopentyl]amino]propan-2-yl]piperidin-1-yl]methyl]-N-methylcyclohexan-1-amine?

The InChIKey is PTGALHTXQOWXGD-NVLLIUKJSA-N. The full InChI is InChI=1S/C55H104N8/c1-4-44-18-31-63(38-44)40-48-9-14-53(15-10-48)58-26-17-46-21-29-61(30-22-46)42-50-35-55(36-50)57-25-5-6-45-19-27-60(28-20-45)41-49-11-16-54(34-49)59-37-43(2)51-23-32-62(33-24-51)39-47-7-12-52(56-3)13-8-47/h43-59H,4-42H2,1-3H3/t43-,44?,47?,48?,49?,50?,52?,53?,54?,55?/m0/s1.

What are the key properties of 4-[[4-[(2R)-1-[[3-[[4-[3-[[3-[[4-[2-[[4-[(3-ethylpyrrolidin-1-yl)methyl]cyclohexyl]amino]ethyl]piperidin-1-yl]methyl]cyclobutyl]amino]propyl]piperidin-1-yl]methyl]cyclopentyl]amino]propan-2-yl]piperidin-1-yl]methyl]-N-methylcyclohexan-1-amine?

4-[[4-[(2R)-1-[[3-[[4-[3-[[3-[[4-[2-[[4-[(3-ethylpyrrolidin-1-yl)methyl]cyclohexyl]amino]ethyl]piperidin-1-yl]methyl]cyclobutyl]amino]propyl]piperidin-1-yl]methyl]cyclopentyl]amino]propan-2-yl]piperidin-1-yl]methyl]-N-methylcyclohexan-1-amine has a molecular weight of 877.49 g/mol, XLogP of 8.71, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(2R)-1-[[3-[[4-[3-[[3-[[4-[2-[[4-[(3-ethylpyrrolidin-1-yl)methyl]cyclohexyl]amino]ethyl]piperidin-1-yl]methyl]cyclobutyl]amino]propyl]piperidin-1-yl]methyl]cyclopentyl]amino]propan-2-yl]piperidin-1-yl]methyl]-N-methylcyclohexan-1-amine is sourced from PubChem (CID 155331379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).