(8E)-7-[(4-butylpiperazin-1-yl)methyl]-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-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

C42H61ClN4O4S — CID 142445013

About (8E)-7-[(4-butylpiperazin-1-yl)methyl]-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-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)-7-[(4-butylpiperazin-1-yl)methyl]-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-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 142445013) has the molecular formula C42H61ClN4O4S and a molecular weight of 753.49 g/mol. Its IUPAC name is (8E)-7-[(4-butylpiperazin-1-yl)methyl]-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-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)-7-[(4-butylpiperazin-1-yl)methyl]-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-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: 142445013
• Molecular Formula: C42H61ClN4O4S
• Molecular Weight: 753.49 g/mol
• Exact Mass: 752.41
• IUPAC Name: (8E)-7-[(4-butylpiperazin-1-yl)methyl]-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-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: CCCCN1CCN(CC2(OC)/C=C/CC(C)C(C)S(=O)NC(=O)c3ccc4c(c3)N(CC(c3ccc(Cl)cc3CCC)CO4)CC3CCC32)CC1
• InChI: InChI=1S/C42H61ClN4O4S/c1-6-8-19-45-20-22-46(23-21-45)29-42(50-5)18-9-11-30(3)31(4)52(49)44-41(48)33-13-17-40-39(25-33)47(26-34-12-16-38(34)42)27-35(28-51-40)37-15-14-36(43)24-32(37)10-7-2/h9,13-15,17-18,24-25,30-31,34-35,38H,6-8,10-12,16,19-23,26-29H2,1-5H3,(H,44,48)/b18-9+
• InChIKey: JSIMEYPDZPJSIR-GIJQJNRQSA-N
• XLogP: 7.48
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.49
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8E)-7-[(4-butylpiperazin-1-yl)methyl]-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-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)-7-[(4-butylpiperazin-1-yl)methyl]-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-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 142445013) is (8E)-7-[(4-butylpiperazin-1-yl)methyl]-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-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)-7-[(4-butylpiperazin-1-yl)methyl]-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-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)-7-[(4-butylpiperazin-1-yl)methyl]-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-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 CCCCN1CCN(CC2(OC)/C=C/CC(C)C(C)S(=O)NC(=O)c3ccc4c(c3)N(CC(c3ccc(Cl)cc3CCC)CO4)CC3CCC32)CC1.

What is the InChIKey of (8E)-7-[(4-butylpiperazin-1-yl)methyl]-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-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 JSIMEYPDZPJSIR-GIJQJNRQSA-N. The full InChI is InChI=1S/C42H61ClN4O4S/c1-6-8-19-45-20-22-46(23-21-45)29-42(50-5)18-9-11-30(3)31(4)52(49)44-41(48)33-13-17-40-39(25-33)47(26-34-12-16-38(34)42)27-35(28-51-40)37-15-14-36(43)24-32(37)10-7-2/h9,13-15,17-18,24-25,30-31,34-35,38H,6-8,10-12,16,19-23,26-29H2,1-5H3,(H,44,48)/b18-9+.

What are the key properties of (8E)-7-[(4-butylpiperazin-1-yl)methyl]-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-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)-7-[(4-butylpiperazin-1-yl)methyl]-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-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 753.49 g/mol, XLogP of 7.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8E)-7-[(4-butylpiperazin-1-yl)methyl]-22-(4-chloro-2-propylphenyl)-7-methoxy-11,12-dimethyl-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 142445013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).