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

C37H54ClN3O5S — CID 142443654

About 22-(4-chloro-2-propylphenyl)-7-[2-(dimethylamino)-3-hydroxypropoxy]-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-[2-(dimethylamino)-3-hydroxypropoxy]-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 142443654) has the molecular formula C37H54ClN3O5S and a molecular weight of 688.38 g/mol. Its IUPAC name is 22-(4-chloro-2-propylphenyl)-7-[2-(dimethylamino)-3-hydroxypropoxy]-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-[2-(dimethylamino)-3-hydroxypropoxy]-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: 142443654
• Molecular Formula: C37H54ClN3O5S
• Molecular Weight: 688.38 g/mol
• Exact Mass: 687.35
• IUPAC Name: 22-(4-chloro-2-propylphenyl)-7-[2-(dimethylamino)-3-hydroxypropoxy]-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(OCC(CO)N(C)C)CCCC(C)C(C)S(=O)NC3=O
• InChI: InChI=1S/C37H54ClN3O5S/c1-6-8-26-17-30(38)13-15-32(26)29-20-41-19-28-11-14-33(28)35(46-23-31(21-42)40(4)5)10-7-9-24(2)25(3)47(44)39-37(43)27-12-16-36(45-22-29)34(41)18-27/h12-13,15-18,24-25,28-29,31,33,35,42H,6-11,14,19-23H2,1-5H3,(H,39,43)
• InChIKey: YDWINEMOESXISQ-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.38
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 22-(4-chloro-2-propylphenyl)-7-[2-(dimethylamino)-3-hydroxypropoxy]-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-[2-(dimethylamino)-3-hydroxypropoxy]-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 142443654) is 22-(4-chloro-2-propylphenyl)-7-[2-(dimethylamino)-3-hydroxypropoxy]-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-[2-(dimethylamino)-3-hydroxypropoxy]-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-[2-(dimethylamino)-3-hydroxypropoxy]-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(OCC(CO)N(C)C)CCCC(C)C(C)S(=O)NC3=O.

What is the InChIKey of 22-(4-chloro-2-propylphenyl)-7-[2-(dimethylamino)-3-hydroxypropoxy]-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 YDWINEMOESXISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54ClN3O5S/c1-6-8-26-17-30(38)13-15-32(26)29-20-41-19-28-11-14-33(28)35(46-23-31(21-42)40(4)5)10-7-9-24(2)25(3)47(44)39-37(43)27-12-16-36(45-22-29)34(41)18-27/h12-13,15-18,24-25,28-29,31,33,35,42H,6-11,14,19-23H2,1-5H3,(H,39,43).

What are the key properties of 22-(4-chloro-2-propylphenyl)-7-[2-(dimethylamino)-3-hydroxypropoxy]-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-[2-(dimethylamino)-3-hydroxypropoxy]-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 688.38 g/mol, XLogP of 6.21, 8 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-[2-(dimethylamino)-3-hydroxypropoxy]-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 142443654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).