22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13-methylidene-15-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene-7-carbaldehyde;2-pyrrolidin-1-ylpropane-1,3-diol

C41H60ClN3O5S — CID 142532482

About 22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13-methylidene-15-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene-7-carbaldehyde;2-pyrrolidin-1-ylpropane-1,3-diol

22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13-methylidene-15-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene-7-carbaldehyde;2-pyrrolidin-1-ylpropane-1,3-diol (PubChem CID 142532482) has the molecular formula C41H60ClN3O5S and a molecular weight of 742.47 g/mol. Its IUPAC name is 22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13-methylidene-15-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene-7-carbaldehyde;2-pyrrolidin-1-ylpropane-1,3-diol.

Molecular Properties

• Compound Name: 22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13-methylidene-15-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene-7-carbaldehyde;2-pyrrolidin-1-ylpropane-1,3-diol
• PubChem CID: 142532482
• Molecular Formula: C41H60ClN3O5S
• Molecular Weight: 742.47 g/mol
• Exact Mass: 741.39
• IUPAC Name: 22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13-methylidene-15-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene-7-carbaldehyde;2-pyrrolidin-1-ylpropane-1,3-diol
• SMILES: C=S1NC(=O)c2ccc3c(c2)N(CC(c2ccc(Cl)cc2CCC)CO3)CC2CCC2C(C=O)CCCC(C)C1C.OCC(CO)N1CCCC1
• InChI: InChI=1S/C34H45ClN2O3S.C7H15NO2/c1-5-7-24-16-29(35)12-14-30(24)28-19-37-18-26-10-13-31(26)27(20-38)9-6-8-22(2)23(3)41(4)36-34(39)25-11-15-33(40-21-28)32(37)17-25;9-5-7(6-10)8-3-1-2-4-8/h11-12,14-17,20,22-23,26-28,31H,4-10,13,18-19,21H2,1-3H3,(H,36,39);7,9-10H,1-6H2
• InChIKey: QMZIPXRLSAYEJY-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 102.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.47
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-15-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene-7-carbaldehyde;2-pyrrolidin-1-ylpropane-1,3-diol?

The IUPAC name of 22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13-methylidene-15-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene-7-carbaldehyde;2-pyrrolidin-1-ylpropane-1,3-diol (CID 142532482) is 22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13-methylidene-15-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene-7-carbaldehyde;2-pyrrolidin-1-ylpropane-1,3-diol.

What is the SMILES notation for 22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13-methylidene-15-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene-7-carbaldehyde;2-pyrrolidin-1-ylpropane-1,3-diol?

The canonical SMILES for 22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13-methylidene-15-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene-7-carbaldehyde;2-pyrrolidin-1-ylpropane-1,3-diol is C=S1NC(=O)c2ccc3c(c2)N(CC(c2ccc(Cl)cc2CCC)CO3)CC2CCC2C(C=O)CCCC(C)C1C.OCC(CO)N1CCCC1.

What is the InChIKey of 22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13-methylidene-15-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene-7-carbaldehyde;2-pyrrolidin-1-ylpropane-1,3-diol?

The InChIKey is QMZIPXRLSAYEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45ClN2O3S.C7H15NO2/c1-5-7-24-16-29(35)12-14-30(24)28-19-37-18-26-10-13-31(26)27(20-38)9-6-8-22(2)23(3)41(4)36-34(39)25-11-15-33(40-21-28)32(37)17-25;9-5-7(6-10)8-3-1-2-4-8/h11-12,14-17,20,22-23,26-28,31H,4-10,13,18-19,21H2,1-3H3,(H,36,39);7,9-10H,1-6H2.

What are the key properties of 22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13-methylidene-15-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene-7-carbaldehyde;2-pyrrolidin-1-ylpropane-1,3-diol?

22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13-methylidene-15-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene-7-carbaldehyde;2-pyrrolidin-1-ylpropane-1,3-diol has a molecular weight of 742.47 g/mol, XLogP of 7.11, 7 rotatable bonds, 3 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-15-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene-7-carbaldehyde;2-pyrrolidin-1-ylpropane-1,3-diol is sourced from PubChem (CID 142532482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).