N-[2-[2-[(1S,4S)-3-[(1S,4S)-5-[2-(2,2-dimethylpropoxy)ethyl]-2-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-yl]-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethyl]-2,2-dimethylpropan-1-amine

C48H95N9O6 — CID 139475583

IUPACN-[2-[2-[(1S,4S)-3-[(1S,4S)-5-[2-(2,2-dimethylpropoxy)ethyl]-2-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-yl]-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethyl]-2,2-dimethylpropan-1-amine
SMILESCOCCN1CCN(CCOCCN2C[C@@H]3C[C@H]2C(C2[C@@H]4C[C@@H](CN4CCOCC(C)(C)C)N2CCOCCN2CCN(CCOC)CC2)N3CCOCCNCC(C)(C)C)CC1
InChIInChI=1S/C48H95N9O6/c1-47(2,3)39-49-9-26-60-33-24-56-41-35-43(54(37-41)22-31-61-29-20-52-14-10-50(11-15-52)18-27-58-7)45(56)46-44-36-42(38-55(44)23-32-63-40-48(4,5)6)57(46)25-34-62-30-21-53-16-12-51(13-17-53)19-28-59-8/h41-46,49H,9-40H2,1-8H3/t41-,42-,43-,44-,45?,46?/m0/s1
InChIKeyVUWMWLUKBHSFRD-GZSFAZRMSA-N
MW894.34 g/mol
LogP1.52
Rot. Bonds30

About N-[2-[2-[(1S,4S)-3-[(1S,4S)-5-[2-(2,2-dimethylpropoxy)ethyl]-2-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-yl]-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethyl]-2,2-dimethylpropan-1-amine

N-[2-[2-[(1S,4S)-3-[(1S,4S)-5-[2-(2,2-dimethylpropoxy)ethyl]-2-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-yl]-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethyl]-2,2-dimethylpropan-1-amine (PubChem CID 139475583) has the molecular formula C48H95N9O6 and a molecular weight of 894.34 g/mol. Its IUPAC name is N-[2-[2-[(1S,4S)-3-[(1S,4S)-5-[2-(2,2-dimethylpropoxy)ethyl]-2-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-yl]-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethyl]-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound NameN-[2-[2-[(1S,4S)-3-[(1S,4S)-5-[2-(2,2-dimethylpropoxy)ethyl]-2-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-yl]-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethyl]-2,2-dimethylpropan-1-amine
PubChem CID139475583
Molecular FormulaC48H95N9O6
Molecular Weight894.34 g/mol
Exact Mass893.74
IUPAC NameN-[2-[2-[(1S,4S)-3-[(1S,4S)-5-[2-(2,2-dimethylpropoxy)ethyl]-2-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-yl]-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethyl]-2,2-dimethylpropan-1-amine
SMILESCOCCN1CCN(CCOCCN2C[C@@H]3C[C@H]2C(C2[C@@H]4C[C@@H](CN4CCOCC(C)(C)C)N2CCOCCN2CCN(CCOC)CC2)N3CCOCCNCC(C)(C)C)CC1
InChIInChI=1S/C48H95N9O6/c1-47(2,3)39-49-9-26-60-33-24-56-41-35-43(54(37-41)22-31-61-29-20-52-14-10-50(11-15-52)18-27-58-7)45(56)46-44-36-42(38-55(44)23-32-63-40-48(4,5)6)57(46)25-34-62-30-21-53-16-12-51(13-17-53)19-28-59-8/h41-46,49H,9-40H2,1-8H3/t41-,42-,43-,44-,45?,46?/m0/s1
InChIKeyVUWMWLUKBHSFRD-GZSFAZRMSA-N
XLogP1.52
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.34
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[2-[2-[(1S,4S)-3-[(1S,4S)-5-[2-(2,2-dimethylpropoxy)ethyl]-2-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-yl]-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethyl]-2,2-dimethylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(1S,4S)-3-[(1S,4S)-5-[2-(2,2-dimethylpropoxy)ethyl]-2-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-yl]-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethyl]-2,2-dimethylpropan-1-amine?
The IUPAC name of N-[2-[2-[(1S,4S)-3-[(1S,4S)-5-[2-(2,2-dimethylpropoxy)ethyl]-2-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-yl]-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethyl]-2,2-dimethylpropan-1-amine (CID 139475583) is N-[2-[2-[(1S,4S)-3-[(1S,4S)-5-[2-(2,2-dimethylpropoxy)ethyl]-2-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-yl]-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethyl]-2,2-dimethylpropan-1-amine.
What is the SMILES notation for N-[2-[2-[(1S,4S)-3-[(1S,4S)-5-[2-(2,2-dimethylpropoxy)ethyl]-2-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-yl]-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethyl]-2,2-dimethylpropan-1-amine?
The canonical SMILES for N-[2-[2-[(1S,4S)-3-[(1S,4S)-5-[2-(2,2-dimethylpropoxy)ethyl]-2-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-yl]-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethyl]-2,2-dimethylpropan-1-amine is COCCN1CCN(CCOCCN2C[C@@H]3C[C@H]2C(C2[C@@H]4C[C@@H](CN4CCOCC(C)(C)C)N2CCOCCN2CCN(CCOC)CC2)N3CCOCCNCC(C)(C)C)CC1.
What is the InChIKey of N-[2-[2-[(1S,4S)-3-[(1S,4S)-5-[2-(2,2-dimethylpropoxy)ethyl]-2-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-yl]-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethyl]-2,2-dimethylpropan-1-amine?
The InChIKey is VUWMWLUKBHSFRD-GZSFAZRMSA-N. The full InChI is InChI=1S/C48H95N9O6/c1-47(2,3)39-49-9-26-60-33-24-56-41-35-43(54(37-41)22-31-61-29-20-52-14-10-50(11-15-52)18-27-58-7)45(56)46-44-36-42(38-55(44)23-32-63-40-48(4,5)6)57(46)25-34-62-30-21-53-16-12-51(13-17-53)19-28-59-8/h41-46,49H,9-40H2,1-8H3/t41-,42-,43-,44-,45?,46?/m0/s1.
What are the key properties of N-[2-[2-[(1S,4S)-3-[(1S,4S)-5-[2-(2,2-dimethylpropoxy)ethyl]-2-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-yl]-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethyl]-2,2-dimethylpropan-1-amine?
N-[2-[2-[(1S,4S)-3-[(1S,4S)-5-[2-(2,2-dimethylpropoxy)ethyl]-2-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-yl]-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethyl]-2,2-dimethylpropan-1-amine has a molecular weight of 894.34 g/mol, XLogP of 1.52, 30 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(1S,4S)-3-[(1S,4S)-5-[2-(2,2-dimethylpropoxy)ethyl]-2-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-yl]-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethyl]-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 139475583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).