N-[3-[2-[2-methyl-5-[4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]butanoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]acetamide

C44H65N7O6 — CID 176954446

IUPACN-[3-[2-[2-methyl-5-[4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]butanoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]acetamide
SMILESC#CCOCCOCCOCCOCCN1CCN(CCCC(=O)N2CCc3c(nc(C)n3C3CC4N(CCC(NC(C)=O)c5ccccc5)C5CCC543)C2)CC1
InChIInChI=1S/C44H65N7O6/c1-4-24-54-26-28-56-30-31-57-29-27-55-25-23-48-21-19-47(20-22-48)16-8-11-43(53)49-17-14-39-38(33-49)45-34(2)51(39)42-32-41-44(42)15-12-40(44)50(41)18-13-37(46-35(3)52)36-9-6-5-7-10-36/h1,5-7,9-10,37,40-42H,8,11-33H2,2-3H3,(H,46,52)
InChIKeyGZKTXMHGPGHLLM-UHFFFAOYSA-N
MW788.05 g/mol
LogP3.22
Rot. Bonds23

About N-[3-[2-[2-methyl-5-[4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]butanoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]acetamide

N-[3-[2-[2-methyl-5-[4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]butanoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]acetamide (PubChem CID 176954446) has the molecular formula C44H65N7O6 and a molecular weight of 788.05 g/mol. Its IUPAC name is N-[3-[2-[2-methyl-5-[4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]butanoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[2-methyl-5-[4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]butanoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]acetamide
PubChem CID176954446
Molecular FormulaC44H65N7O6
Molecular Weight788.05 g/mol
Exact Mass787.50
IUPAC NameN-[3-[2-[2-methyl-5-[4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]butanoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]acetamide
SMILESC#CCOCCOCCOCCOCCN1CCN(CCCC(=O)N2CCc3c(nc(C)n3C3CC4N(CCC(NC(C)=O)c5ccccc5)C5CCC543)C2)CC1
InChIInChI=1S/C44H65N7O6/c1-4-24-54-26-28-56-30-31-57-29-27-55-25-23-48-21-19-47(20-22-48)16-8-11-43(53)49-17-14-39-38(33-49)45-34(2)51(39)42-32-41-44(42)15-12-40(44)50(41)18-13-37(46-35(3)52)36-9-6-5-7-10-36/h1,5-7,9-10,37,40-42H,8,11-33H2,2-3H3,(H,46,52)
InChIKeyGZKTXMHGPGHLLM-UHFFFAOYSA-N
XLogP3.22
TPSA113.87 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.05
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[3-[2-[2-methyl-5-[4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]butanoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-methyl-5-[4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]butanoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]acetamide?
The IUPAC name of N-[3-[2-[2-methyl-5-[4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]butanoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]acetamide (CID 176954446) is N-[3-[2-[2-methyl-5-[4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]butanoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]acetamide.
What is the SMILES notation for N-[3-[2-[2-methyl-5-[4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]butanoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]acetamide?
The canonical SMILES for N-[3-[2-[2-methyl-5-[4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]butanoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]acetamide is C#CCOCCOCCOCCOCCN1CCN(CCCC(=O)N2CCc3c(nc(C)n3C3CC4N(CCC(NC(C)=O)c5ccccc5)C5CCC543)C2)CC1.
What is the InChIKey of N-[3-[2-[2-methyl-5-[4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]butanoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]acetamide?
The InChIKey is GZKTXMHGPGHLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H65N7O6/c1-4-24-54-26-28-56-30-31-57-29-27-55-25-23-48-21-19-47(20-22-48)16-8-11-43(53)49-17-14-39-38(33-49)45-34(2)51(39)42-32-41-44(42)15-12-40(44)50(41)18-13-37(46-35(3)52)36-9-6-5-7-10-36/h1,5-7,9-10,37,40-42H,8,11-33H2,2-3H3,(H,46,52).
What are the key properties of N-[3-[2-[2-methyl-5-[4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]butanoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]acetamide?
N-[3-[2-[2-methyl-5-[4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]butanoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]acetamide has a molecular weight of 788.05 g/mol, XLogP of 3.22, 23 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-methyl-5-[4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]butanoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]acetamide is sourced from PubChem (CID 176954446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).