(8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-7-[[4-(1,2,4-oxadiazol-3-ylmethyl)piperazin-1-yl]methyl]-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one

C41H55ClN6O5S — CID 142444457

About (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-7-[[4-(1,2,4-oxadiazol-3-ylmethyl)piperazin-1-yl]methyl]-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one

(8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-7-[[4-(1,2,4-oxadiazol-3-ylmethyl)piperazin-1-yl]methyl]-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one (PubChem CID 142444457) has the molecular formula C41H55ClN6O5S and a molecular weight of 779.45 g/mol. Its IUPAC name is (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-7-[[4-(1,2,4-oxadiazol-3-ylmethyl)piperazin-1-yl]methyl]-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one.

Molecular Properties

• Compound Name: (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-7-[[4-(1,2,4-oxadiazol-3-ylmethyl)piperazin-1-yl]methyl]-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
• PubChem CID: 142444457
• Molecular Formula: C41H55ClN6O5S
• Molecular Weight: 779.45 g/mol
• Exact Mass: 778.36
• IUPAC Name: (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-7-[[4-(1,2,4-oxadiazol-3-ylmethyl)piperazin-1-yl]methyl]-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
• SMILES: CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(CN1CCN(Cc2ncon2)CC1)(OC)/C=C/CC(C)C(C)S(=O)NC3=O
• InChI: InChI=1S/C41H55ClN6O5S/c1-5-7-30-20-34(42)11-12-35(30)33-23-48-22-32-9-13-36(32)41(51-4,26-47-18-16-46(17-19-47)24-39-43-27-53-44-39)15-6-8-28(2)29(3)54(50)45-40(49)31-10-14-38(52-25-33)37(48)21-31/h6,10-12,14-15,20-21,27-29,32-33,36H,5,7-9,13,16-19,22-26H2,1-4H3,(H,45,49)/b15-6+
• InChIKey: WNVAXMODEQCMDX-GIDUJCDVSA-N
• XLogP: 6.27
• TPSA: 113.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.45
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-7-[[4-(1,2,4-oxadiazol-3-ylmethyl)piperazin-1-yl]methyl]-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?

The IUPAC name of (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-7-[[4-(1,2,4-oxadiazol-3-ylmethyl)piperazin-1-yl]methyl]-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one (CID 142444457) is (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-7-[[4-(1,2,4-oxadiazol-3-ylmethyl)piperazin-1-yl]methyl]-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one.

What is the SMILES notation for (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-7-[[4-(1,2,4-oxadiazol-3-ylmethyl)piperazin-1-yl]methyl]-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?

The canonical SMILES for (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-7-[[4-(1,2,4-oxadiazol-3-ylmethyl)piperazin-1-yl]methyl]-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one is CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(CN1CCN(Cc2ncon2)CC1)(OC)/C=C/CC(C)C(C)S(=O)NC3=O.

What is the InChIKey of (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-7-[[4-(1,2,4-oxadiazol-3-ylmethyl)piperazin-1-yl]methyl]-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?

The InChIKey is WNVAXMODEQCMDX-GIDUJCDVSA-N. The full InChI is InChI=1S/C41H55ClN6O5S/c1-5-7-30-20-34(42)11-12-35(30)33-23-48-22-32-9-13-36(32)41(51-4,26-47-18-16-46(17-19-47)24-39-43-27-53-44-39)15-6-8-28(2)29(3)54(50)45-40(49)31-10-14-38(52-25-33)37(48)21-31/h6,10-12,14-15,20-21,27-29,32-33,36H,5,7-9,13,16-19,22-26H2,1-4H3,(H,45,49)/b15-6+.

What are the key properties of (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-7-[[4-(1,2,4-oxadiazol-3-ylmethyl)piperazin-1-yl]methyl]-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?

(8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-7-[[4-(1,2,4-oxadiazol-3-ylmethyl)piperazin-1-yl]methyl]-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one has a molecular weight of 779.45 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-7-[[4-(1,2,4-oxadiazol-3-ylmethyl)piperazin-1-yl]methyl]-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one is sourced from PubChem (CID 142444457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).