22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13-methylidene-7-(1,4,7-oxadiazecan-7-ylmethyl)-13-oxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one

C41H61ClN4O4S — CID 142443206

About 22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13-methylidene-7-(1,4,7-oxadiazecan-7-ylmethyl)-13-oxo-20-oxa-13λ6-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)-11,12-dimethyl-13-methylidene-7-(1,4,7-oxadiazecan-7-ylmethyl)-13-oxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one (PubChem CID 142443206) has the molecular formula C41H61ClN4O4S and a molecular weight of 741.48 g/mol. Its IUPAC name is 22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13-methylidene-7-(1,4,7-oxadiazecan-7-ylmethyl)-13-oxo-20-oxa-13λ6-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)-11,12-dimethyl-13-methylidene-7-(1,4,7-oxadiazecan-7-ylmethyl)-13-oxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one
• PubChem CID: 142443206
• Molecular Formula: C41H61ClN4O4S
• Molecular Weight: 741.48 g/mol
• Exact Mass: 740.41
• IUPAC Name: 22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13-methylidene-7-(1,4,7-oxadiazecan-7-ylmethyl)-13-oxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one
• SMILES: C=S1(=O)NC(=O)c2ccc3c(c2)N(CC(c2ccc(Cl)cc2CCC)CO3)CC2CCC2C(CN2CCCOCCNCC2)CCCC(C)C1C
• InChI: InChI=1S/C41H61ClN4O4S/c1-5-8-31-23-36(42)13-15-37(31)35-27-46-26-34-11-14-38(34)33(25-45-19-7-21-49-22-18-43-17-20-45)10-6-9-29(2)30(3)51(4,48)44-41(47)32-12-16-40(50-28-35)39(46)24-32/h12-13,15-16,23-24,29-30,33-35,38,43H,4-11,14,17-22,25-28H2,1-3H3,(H,44,47,48)
• InChIKey: ZDSSZMLAWKWYEC-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.48
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13-methylidene-7-(1,4,7-oxadiazecan-7-ylmethyl)-13-oxo-20-oxa-13λ6-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)-11,12-dimethyl-13-methylidene-7-(1,4,7-oxadiazecan-7-ylmethyl)-13-oxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one (CID 142443206) is 22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13-methylidene-7-(1,4,7-oxadiazecan-7-ylmethyl)-13-oxo-20-oxa-13λ6-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)-11,12-dimethyl-13-methylidene-7-(1,4,7-oxadiazecan-7-ylmethyl)-13-oxo-20-oxa-13λ6-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)-11,12-dimethyl-13-methylidene-7-(1,4,7-oxadiazecan-7-ylmethyl)-13-oxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one is C=S1(=O)NC(=O)c2ccc3c(c2)N(CC(c2ccc(Cl)cc2CCC)CO3)CC2CCC2C(CN2CCCOCCNCC2)CCCC(C)C1C.

What is the InChIKey of 22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13-methylidene-7-(1,4,7-oxadiazecan-7-ylmethyl)-13-oxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one?

The InChIKey is ZDSSZMLAWKWYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H61ClN4O4S/c1-5-8-31-23-36(42)13-15-37(31)35-27-46-26-34-11-14-38(34)33(25-45-19-7-21-49-22-18-43-17-20-45)10-6-9-29(2)30(3)51(4,48)44-41(47)32-12-16-40(50-28-35)39(46)24-32/h12-13,15-16,23-24,29-30,33-35,38,43H,4-11,14,17-22,25-28H2,1-3H3,(H,44,47,48).

What are the key properties of 22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13-methylidene-7-(1,4,7-oxadiazecan-7-ylmethyl)-13-oxo-20-oxa-13λ6-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)-11,12-dimethyl-13-methylidene-7-(1,4,7-oxadiazecan-7-ylmethyl)-13-oxo-20-oxa-13λ6-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 741.48 g/mol, XLogP of 6.80, 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)-11,12-dimethyl-13-methylidene-7-(1,4,7-oxadiazecan-7-ylmethyl)-13-oxo-20-oxa-13λ6-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 142443206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).