22-(4-chloro-2-propylphenyl)-7-[(2E)-2-hydroxyimino-2-(4-methylpiperazin-1-yl)ethyl]-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one

C39H56ClN5O4S — CID 142444359

About 22-(4-chloro-2-propylphenyl)-7-[(2E)-2-hydroxyimino-2-(4-methylpiperazin-1-yl)ethyl]-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one

22-(4-chloro-2-propylphenyl)-7-[(2E)-2-hydroxyimino-2-(4-methylpiperazin-1-yl)ethyl]-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one (PubChem CID 142444359) has the molecular formula C39H56ClN5O4S and a molecular weight of 726.43 g/mol. Its IUPAC name is 22-(4-chloro-2-propylphenyl)-7-[(2E)-2-hydroxyimino-2-(4-methylpiperazin-1-yl)ethyl]-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one.

Molecular Properties

• Compound Name: 22-(4-chloro-2-propylphenyl)-7-[(2E)-2-hydroxyimino-2-(4-methylpiperazin-1-yl)ethyl]-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one
• PubChem CID: 142444359
• Molecular Formula: C39H56ClN5O4S
• Molecular Weight: 726.43 g/mol
• Exact Mass: 725.37
• IUPAC Name: 22-(4-chloro-2-propylphenyl)-7-[(2E)-2-hydroxyimino-2-(4-methylpiperazin-1-yl)ethyl]-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one
• SMILES: CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(C/C(=N\O)N1CCN(C)CC1)CCCC(C)C(C)S(=O)NC3=O
• InChI: InChI=1S/C39H56ClN5O4S/c1-5-7-28-20-33(40)12-14-35(28)32-24-45-23-31-10-13-34(31)29(22-38(41-47)44-18-16-43(4)17-19-44)9-6-8-26(2)27(3)50(48)42-39(46)30-11-15-37(49-25-32)36(45)21-30/h11-12,14-15,20-21,26-27,29,31-32,34,47H,5-10,13,16-19,22-25H2,1-4H3,(H,42,46)/b41-38+
• InChIKey: WUZBJUMXEHJNSE-SACBSGMTSA-N
• XLogP: 6.94
• TPSA: 97.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.43
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 22-(4-chloro-2-propylphenyl)-7-[(2E)-2-hydroxyimino-2-(4-methylpiperazin-1-yl)ethyl]-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one?

The IUPAC name of 22-(4-chloro-2-propylphenyl)-7-[(2E)-2-hydroxyimino-2-(4-methylpiperazin-1-yl)ethyl]-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one (CID 142444359) is 22-(4-chloro-2-propylphenyl)-7-[(2E)-2-hydroxyimino-2-(4-methylpiperazin-1-yl)ethyl]-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one.

What is the SMILES notation for 22-(4-chloro-2-propylphenyl)-7-[(2E)-2-hydroxyimino-2-(4-methylpiperazin-1-yl)ethyl]-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one?

The canonical SMILES for 22-(4-chloro-2-propylphenyl)-7-[(2E)-2-hydroxyimino-2-(4-methylpiperazin-1-yl)ethyl]-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one is CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(C/C(=N\O)N1CCN(C)CC1)CCCC(C)C(C)S(=O)NC3=O.

What is the InChIKey of 22-(4-chloro-2-propylphenyl)-7-[(2E)-2-hydroxyimino-2-(4-methylpiperazin-1-yl)ethyl]-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one?

The InChIKey is WUZBJUMXEHJNSE-SACBSGMTSA-N. The full InChI is InChI=1S/C39H56ClN5O4S/c1-5-7-28-20-33(40)12-14-35(28)32-24-45-23-31-10-13-34(31)29(22-38(41-47)44-18-16-43(4)17-19-44)9-6-8-26(2)27(3)50(48)42-39(46)30-11-15-37(49-25-32)36(45)21-30/h11-12,14-15,20-21,26-27,29,31-32,34,47H,5-10,13,16-19,22-25H2,1-4H3,(H,42,46)/b41-38+.

What are the key properties of 22-(4-chloro-2-propylphenyl)-7-[(2E)-2-hydroxyimino-2-(4-methylpiperazin-1-yl)ethyl]-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one?

22-(4-chloro-2-propylphenyl)-7-[(2E)-2-hydroxyimino-2-(4-methylpiperazin-1-yl)ethyl]-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one has a molecular weight of 726.43 g/mol, XLogP of 6.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(4-chloro-2-propylphenyl)-7-[(2E)-2-hydroxyimino-2-(4-methylpiperazin-1-yl)ethyl]-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one is sourced from PubChem (CID 142444359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).