22-(4-chloro-2-propylphenyl)-7-[[2-(dimethylamino)-3-hydroxypropoxy]methyl]-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;methanol

C39H60ClN3O6S — CID 142532492

About 22-(4-chloro-2-propylphenyl)-7-[[2-(dimethylamino)-3-hydroxypropoxy]methyl]-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;methanol

22-(4-chloro-2-propylphenyl)-7-[[2-(dimethylamino)-3-hydroxypropoxy]methyl]-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;methanol (PubChem CID 142532492) has the molecular formula C39H60ClN3O6S and a molecular weight of 734.44 g/mol. Its IUPAC name is 22-(4-chloro-2-propylphenyl)-7-[[2-(dimethylamino)-3-hydroxypropoxy]methyl]-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;methanol.

Molecular Properties

• Compound Name: 22-(4-chloro-2-propylphenyl)-7-[[2-(dimethylamino)-3-hydroxypropoxy]methyl]-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;methanol
• PubChem CID: 142532492
• Molecular Formula: C39H60ClN3O6S
• Molecular Weight: 734.44 g/mol
• Exact Mass: 733.39
• IUPAC Name: 22-(4-chloro-2-propylphenyl)-7-[[2-(dimethylamino)-3-hydroxypropoxy]methyl]-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;methanol
• SMILES: CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(COCC(CO)N(C)C)CCCC(C)C(C)S(=O)NC3=O.CO
• InChI: InChI=1S/C38H56ClN3O5S.CH4O/c1-6-8-27-17-32(39)13-15-34(27)31-20-42-19-29-11-14-35(29)30(22-46-24-33(21-43)41(4)5)10-7-9-25(2)26(3)48(45)40-38(44)28-12-16-37(47-23-31)36(42)18-28;1-2/h12-13,15-18,25-26,29-31,33,35,43H,6-11,14,19-24H2,1-5H3,(H,40,44);2H,1H3
• InChIKey: XZMMKXDGZHRYDO-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 111.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.44
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 22-(4-chloro-2-propylphenyl)-7-[[2-(dimethylamino)-3-hydroxypropoxy]methyl]-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;methanol?

The IUPAC name of 22-(4-chloro-2-propylphenyl)-7-[[2-(dimethylamino)-3-hydroxypropoxy]methyl]-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;methanol (CID 142532492) is 22-(4-chloro-2-propylphenyl)-7-[[2-(dimethylamino)-3-hydroxypropoxy]methyl]-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;methanol.

What is the SMILES notation for 22-(4-chloro-2-propylphenyl)-7-[[2-(dimethylamino)-3-hydroxypropoxy]methyl]-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;methanol?

The canonical SMILES for 22-(4-chloro-2-propylphenyl)-7-[[2-(dimethylamino)-3-hydroxypropoxy]methyl]-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;methanol is CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(COCC(CO)N(C)C)CCCC(C)C(C)S(=O)NC3=O.CO.

What is the InChIKey of 22-(4-chloro-2-propylphenyl)-7-[[2-(dimethylamino)-3-hydroxypropoxy]methyl]-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;methanol?

The InChIKey is XZMMKXDGZHRYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56ClN3O5S.CH4O/c1-6-8-27-17-32(39)13-15-34(27)31-20-42-19-29-11-14-35(29)30(22-46-24-33(21-43)41(4)5)10-7-9-25(2)26(3)48(45)40-38(44)28-12-16-37(47-23-31)36(42)18-28;1-2/h12-13,15-18,25-26,29-31,33,35,43H,6-11,14,19-24H2,1-5H3,(H,40,44);2H,1H3.

What are the key properties of 22-(4-chloro-2-propylphenyl)-7-[[2-(dimethylamino)-3-hydroxypropoxy]methyl]-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;methanol?

22-(4-chloro-2-propylphenyl)-7-[[2-(dimethylamino)-3-hydroxypropoxy]methyl]-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;methanol has a molecular weight of 734.44 g/mol, XLogP of 6.07, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(4-chloro-2-propylphenyl)-7-[[2-(dimethylamino)-3-hydroxypropoxy]methyl]-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;methanol is sourced from PubChem (CID 142532492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).