[6-[3-[[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxo-2,4a-dihydroquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methylamino]oxypropoxymethyl]-6-azatricyclo[5.3.0.01,5]decan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate

C52H65N7O9 — CID 142484193

About [6-[3-[[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxo-2,4a-dihydroquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methylamino]oxypropoxymethyl]-6-azatricyclo[5.3.0.01,5]decan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate

[6-[3-[[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxo-2,4a-dihydroquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methylamino]oxypropoxymethyl]-6-azatricyclo[5.3.0.01,5]decan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate (PubChem CID 142484193) has the molecular formula C52H65N7O9 and a molecular weight of 932.13 g/mol. Its IUPAC name is [6-[3-[[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxo-2,4a-dihydroquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methylamino]oxypropoxymethyl]-6-azatricyclo[5.3.0.01,5]decan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate.

Molecular Properties

• Compound Name: [6-[3-[[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxo-2,4a-dihydroquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methylamino]oxypropoxymethyl]-6-azatricyclo[5.3.0.01,5]decan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate
• PubChem CID: 142484193
• Molecular Formula: C52H65N7O9
• Molecular Weight: 932.13 g/mol
• Exact Mass: 931.48
• IUPAC Name: [6-[3-[[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxo-2,4a-dihydroquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methylamino]oxypropoxymethyl]-6-azatricyclo[5.3.0.01,5]decan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate
• SMILES: CCOc1ccccc1N1C(=O)C2C=CC=CC2=NC1CN1CCN(C(=O)COc2ccc(CNOCCCOCN3C4CCCC45CC(OC(=O)Nc4cc(C)ccc4OC)CC35)cc2)CC1
• InChI: InChI=1S/C52H65N7O9/c1-4-65-45-14-8-7-13-43(45)59-48(54-41-12-6-5-11-40(41)50(59)61)33-56-23-25-57(26-24-56)49(60)34-66-38-19-17-37(18-20-38)32-53-67-28-10-27-64-35-58-46-15-9-22-52(46)31-39(30-47(52)58)68-51(62)55-42-29-36(2)16-21-44(42)63-3/h5-8,11-14,16-21,29,39-40,46-48,53H,4,9-10,15,22-28,30-35H2,1-3H3,(H,55,62)
• InChIKey: FIGVZYSIOVBHNP-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 155.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.13
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[3-[[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxo-2,4a-dihydroquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methylamino]oxypropoxymethyl]-6-azatricyclo[5.3.0.01,5]decan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate?

The IUPAC name of [6-[3-[[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxo-2,4a-dihydroquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methylamino]oxypropoxymethyl]-6-azatricyclo[5.3.0.01,5]decan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate (CID 142484193) is [6-[3-[[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxo-2,4a-dihydroquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methylamino]oxypropoxymethyl]-6-azatricyclo[5.3.0.01,5]decan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate.

What is the SMILES notation for [6-[3-[[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxo-2,4a-dihydroquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methylamino]oxypropoxymethyl]-6-azatricyclo[5.3.0.01,5]decan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate?

The canonical SMILES for [6-[3-[[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxo-2,4a-dihydroquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methylamino]oxypropoxymethyl]-6-azatricyclo[5.3.0.01,5]decan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate is CCOc1ccccc1N1C(=O)C2C=CC=CC2=NC1CN1CCN(C(=O)COc2ccc(CNOCCCOCN3C4CCCC45CC(OC(=O)Nc4cc(C)ccc4OC)CC35)cc2)CC1.

What is the InChIKey of [6-[3-[[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxo-2,4a-dihydroquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methylamino]oxypropoxymethyl]-6-azatricyclo[5.3.0.01,5]decan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate?

The InChIKey is FIGVZYSIOVBHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H65N7O9/c1-4-65-45-14-8-7-13-43(45)59-48(54-41-12-6-5-11-40(41)50(59)61)33-56-23-25-57(26-24-56)49(60)34-66-38-19-17-37(18-20-38)32-53-67-28-10-27-64-35-58-46-15-9-22-52(46)31-39(30-47(52)58)68-51(62)55-42-29-36(2)16-21-44(42)63-3/h5-8,11-14,16-21,29,39-40,46-48,53H,4,9-10,15,22-28,30-35H2,1-3H3,(H,55,62).

What are the key properties of [6-[3-[[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxo-2,4a-dihydroquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methylamino]oxypropoxymethyl]-6-azatricyclo[5.3.0.01,5]decan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate?

[6-[3-[[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxo-2,4a-dihydroquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methylamino]oxypropoxymethyl]-6-azatricyclo[5.3.0.01,5]decan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate has a molecular weight of 932.13 g/mol, XLogP of 6.50, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3-[[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxo-2,4a-dihydroquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methylamino]oxypropoxymethyl]-6-azatricyclo[5.3.0.01,5]decan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate is sourced from PubChem (CID 142484193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).