About [9-[2-[2-[[[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methylamino]methoxy]ethylperoxy]ethoxymethyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-(2-methoxy-5-methylphenyl)acetate
[9-[2-[2-[[[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methylamino]methoxy]ethylperoxy]ethoxymethyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-(2-methoxy-5-methylphenyl)acetate (PubChem CID 157129141) has the molecular formula C54H68N6O11
and a molecular weight of 977.17 g/mol. Its IUPAC name is [9-[2-[2-[[[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methylamino]methoxy]ethylperoxy]ethoxymethyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-(2-methoxy-5-methylphenyl)acetate.
Molecular Properties
| Compound Name | [9-[2-[2-[[[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methylamino]methoxy]ethylperoxy]ethoxymethyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-(2-methoxy-5-methylphenyl)acetate |
|---|
| PubChem CID | 157129141 |
|---|
| Molecular Formula | C54H68N6O11 |
|---|
| Molecular Weight | 977.17 g/mol |
|---|
| Exact Mass | 976.49 |
|---|
| IUPAC Name | [9-[2-[2-[[[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methylamino]methoxy]ethylperoxy]ethoxymethyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-(2-methoxy-5-methylphenyl)acetate |
|---|
| SMILES | CCOc1ccccc1-n1c(CN2CCN(C(=O)COc3ccc(CNCOCCOOCCOCN4C5CCCC4CC(OC(=O)Cc4cc(C)ccc4OC)C5)cc3)CC2)nc2ccccc2c1=O |
|---|
| InChI | InChI=1S/C54H68N6O11/c1-4-67-50-15-8-7-14-48(50)60-51(56-47-13-6-5-12-46(47)54(60)63)35-57-22-24-58(25-23-57)52(61)36-68-44-19-17-40(18-20-44)34-55-37-65-26-28-69-70-29-27-66-38-59-42-10-9-11-43(59)33-45(32-42)71-53(62)31-41-30-39(2)16-21-49(41)64-3/h5-8,12-21,30,42-43,45,55H,4,9-11,22-29,31-38H2,1-3H3 |
|---|
| InChIKey | AIVVCXIISANQME-UHFFFAOYSA-N |
|---|
| XLogP | 5.98 |
|---|
| TPSA | 164.62 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 16 |
|---|
| Rotatable Bonds | 25 |
|---|
| Heavy Atoms | 71 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 977.17 |
| LogP ≤ 5 | 5.98 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
|---|
Analyze [9-[2-[2-[[[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methylamino]methoxy]ethylperoxy]ethoxymethyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-(2-methoxy-5-methylphenyl)acetate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [9-[2-[2-[[[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methylamino]methoxy]ethylperoxy]ethoxymethyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-(2-methoxy-5-methylphenyl)acetate?
The IUPAC name of [9-[2-[2-[[[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methylamino]methoxy]ethylperoxy]ethoxymethyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-(2-methoxy-5-methylphenyl)acetate (CID 157129141) is [9-[2-[2-[[[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methylamino]methoxy]ethylperoxy]ethoxymethyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-(2-methoxy-5-methylphenyl)acetate.
What is the SMILES notation for [9-[2-[2-[[[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methylamino]methoxy]ethylperoxy]ethoxymethyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-(2-methoxy-5-methylphenyl)acetate?
The canonical SMILES for [9-[2-[2-[[[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methylamino]methoxy]ethylperoxy]ethoxymethyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-(2-methoxy-5-methylphenyl)acetate is CCOc1ccccc1-n1c(CN2CCN(C(=O)COc3ccc(CNCOCCOOCCOCN4C5CCCC4CC(OC(=O)Cc4cc(C)ccc4OC)C5)cc3)CC2)nc2ccccc2c1=O.
What is the InChIKey of [9-[2-[2-[[[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methylamino]methoxy]ethylperoxy]ethoxymethyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-(2-methoxy-5-methylphenyl)acetate?
The InChIKey is AIVVCXIISANQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H68N6O11/c1-4-67-50-15-8-7-14-48(50)60-51(56-47-13-6-5-12-46(47)54(60)63)35-57-22-24-58(25-23-57)52(61)36-68-44-19-17-40(18-20-44)34-55-37-65-26-28-69-70-29-27-66-38-59-42-10-9-11-43(59)33-45(32-42)71-53(62)31-41-30-39(2)16-21-49(41)64-3/h5-8,12-21,30,42-43,45,55H,4,9-11,22-29,31-38H2,1-3H3.
What are the key properties of [9-[2-[2-[[[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methylamino]methoxy]ethylperoxy]ethoxymethyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-(2-methoxy-5-methylphenyl)acetate?
[9-[2-[2-[[[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methylamino]methoxy]ethylperoxy]ethoxymethyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-(2-methoxy-5-methylphenyl)acetate has a molecular weight of 977.17 g/mol, XLogP of 5.98, 25 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-[2-[[[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methylamino]methoxy]ethylperoxy]ethoxymethyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-(2-methoxy-5-methylphenyl)acetate is sourced from PubChem (CID 157129141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).