(8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-13-methylidene-13-oxo-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one

C43H57ClN6O4S — CID 142445041

About (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-13-methylidene-13-oxo-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-20-oxa-13λ6-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-13-methylidene-13-oxo-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one (PubChem CID 142445041) has the molecular formula C43H57ClN6O4S and a molecular weight of 789.49 g/mol. Its IUPAC name is (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-13-methylidene-13-oxo-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-20-oxa-13λ6-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-13-methylidene-13-oxo-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
• PubChem CID: 142445041
• Molecular Formula: C43H57ClN6O4S
• Molecular Weight: 789.49 g/mol
• Exact Mass: 788.39
• IUPAC Name: (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-13-methylidene-13-oxo-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
• SMILES: C=S1(=O)NC(=O)c2ccc3c(c2)N(CC(c2ccc(Cl)cc2CCC)CO3)CC2CCC2C(CN2CCN(c3ncccn3)CC2)(OC)/C=C/CC(C)C1C
• InChI: InChI=1S/C43H57ClN6O4S/c1-6-9-32-24-36(44)13-14-37(32)35-27-50-26-34-11-15-38(34)43(53-4,29-48-20-22-49(23-21-48)42-45-18-8-19-46-42)17-7-10-30(2)31(3)55(5,52)47-41(51)33-12-16-40(54-28-35)39(50)25-33/h7-8,12-14,16-19,24-25,30-31,34-35,38H,5-6,9-11,15,20-23,26-29H2,1-4H3,(H,47,51,52)/b17-7+
• InChIKey: JBTHSLMNXWYVFI-REZTVBANSA-N
• XLogP: 6.64
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.49
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-13-methylidene-13-oxo-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-20-oxa-13λ6-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-13-methylidene-13-oxo-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one (CID 142445041) is (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-13-methylidene-13-oxo-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-20-oxa-13λ6-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-13-methylidene-13-oxo-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-20-oxa-13λ6-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-13-methylidene-13-oxo-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one is C=S1(=O)NC(=O)c2ccc3c(c2)N(CC(c2ccc(Cl)cc2CCC)CO3)CC2CCC2C(CN2CCN(c3ncccn3)CC2)(OC)/C=C/CC(C)C1C.

What is the InChIKey of (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-13-methylidene-13-oxo-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?

The InChIKey is JBTHSLMNXWYVFI-REZTVBANSA-N. The full InChI is InChI=1S/C43H57ClN6O4S/c1-6-9-32-24-36(44)13-14-37(32)35-27-50-26-34-11-15-38(34)43(53-4,29-48-20-22-49(23-21-48)42-45-18-8-19-46-42)17-7-10-30(2)31(3)55(5,52)47-41(51)33-12-16-40(54-28-35)39(50)25-33/h7-8,12-14,16-19,24-25,30-31,34-35,38H,5-6,9-11,15,20-23,26-29H2,1-4H3,(H,47,51,52)/b17-7+.

What are the key properties of (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-13-methylidene-13-oxo-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-20-oxa-13λ6-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-13-methylidene-13-oxo-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-20-oxa-13λ6-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 789.49 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-13-methylidene-13-oxo-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-20-oxa-13λ6-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 142445041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).