benzyl (1R,8S)-4-[4-[(4-methoxy-2-methylphenyl)carbamothioyl]piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate

C32H36N4O3S — CID 122576926

About benzyl (1R,8S)-4-[4-[(4-methoxy-2-methylphenyl)carbamothioyl]piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate

benzyl (1R,8S)-4-[4-[(4-methoxy-2-methylphenyl)carbamothioyl]piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate (PubChem CID 122576926) has the molecular formula C32H36N4O3S and a molecular weight of 556.73 g/mol. Its IUPAC name is benzyl (1R,8S)-4-[4-[(4-methoxy-2-methylphenyl)carbamothioyl]piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate.

Molecular Properties

• Compound Name: benzyl (1R,8S)-4-[4-[(4-methoxy-2-methylphenyl)carbamothioyl]piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
• PubChem CID: 122576926
• Molecular Formula: C32H36N4O3S
• Molecular Weight: 556.73 g/mol
• Exact Mass: 556.25
• IUPAC Name: benzyl (1R,8S)-4-[4-[(4-methoxy-2-methylphenyl)carbamothioyl]piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
• SMILES: COc1ccc(NC(=S)N2CCN(c3ccc4c(c3)[C@@H]3CCN(C(=O)OCc5ccccc5)[C@H]4C3)CC2)c(C)c1
• InChI: InChI=1S/C32H36N4O3S/c1-22-18-26(38-2)9-11-29(22)33-31(40)35-16-14-34(15-17-35)25-8-10-27-28(20-25)24-12-13-36(30(27)19-24)32(37)39-21-23-6-4-3-5-7-23/h3-11,18,20,24,30H,12-17,19,21H2,1-2H3,(H,33,40)/t24-,30+/m1/s1
• InChIKey: XZAZIDWXFMKJKA-HLADLETHSA-N
• XLogP: 6.09
• TPSA: 57.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.73
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,8S)-4-[4-[(4-methoxy-2-methylphenyl)carbamothioyl]piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?

The IUPAC name of benzyl (1R,8S)-4-[4-[(4-methoxy-2-methylphenyl)carbamothioyl]piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate (CID 122576926) is benzyl (1R,8S)-4-[4-[(4-methoxy-2-methylphenyl)carbamothioyl]piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate.

What is the SMILES notation for benzyl (1R,8S)-4-[4-[(4-methoxy-2-methylphenyl)carbamothioyl]piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?

The canonical SMILES for benzyl (1R,8S)-4-[4-[(4-methoxy-2-methylphenyl)carbamothioyl]piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate is COc1ccc(NC(=S)N2CCN(c3ccc4c(c3)[C@@H]3CCN(C(=O)OCc5ccccc5)[C@H]4C3)CC2)c(C)c1.

What is the InChIKey of benzyl (1R,8S)-4-[4-[(4-methoxy-2-methylphenyl)carbamothioyl]piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?

The InChIKey is XZAZIDWXFMKJKA-HLADLETHSA-N. The full InChI is InChI=1S/C32H36N4O3S/c1-22-18-26(38-2)9-11-29(22)33-31(40)35-16-14-34(15-17-35)25-8-10-27-28(20-25)24-12-13-36(30(27)19-24)32(37)39-21-23-6-4-3-5-7-23/h3-11,18,20,24,30H,12-17,19,21H2,1-2H3,(H,33,40)/t24-,30+/m1/s1.

What are the key properties of benzyl (1R,8S)-4-[4-[(4-methoxy-2-methylphenyl)carbamothioyl]piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?

benzyl (1R,8S)-4-[4-[(4-methoxy-2-methylphenyl)carbamothioyl]piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate has a molecular weight of 556.73 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1R,8S)-4-[4-[(4-methoxy-2-methylphenyl)carbamothioyl]piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate is sourced from PubChem (CID 122576926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).