2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N,N-dimethylacetamide

C36H50ClN3O4S — CID 142444509

IUPAC2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N,N-dimethylacetamide
SMILESCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(CC(=O)N(C)C)CCCC(C)C(C)S(=O)NC3=O
InChIInChI=1S/C36H50ClN3O4S/c1-6-8-25-17-30(37)13-15-32(25)29-21-40-20-28-11-14-31(28)26(19-35(41)39(4)5)10-7-9-23(2)24(3)45(43)38-36(42)27-12-16-34(44-22-29)33(40)18-27/h12-13,15-18,23-24,26,28-29,31H,6-11,14,19-22H2,1-5H3,(H,38,42)
InChIKeyMQUPZXYUFXZTNN-UHFFFAOYSA-N
MW656.33 g/mol
LogP7.00
Rot. Bonds5

About 2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N,N-dimethylacetamide

2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N,N-dimethylacetamide (PubChem CID 142444509) has the molecular formula C36H50ClN3O4S and a molecular weight of 656.33 g/mol. Its IUPAC name is 2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N,N-dimethylacetamide
PubChem CID142444509
Molecular FormulaC36H50ClN3O4S
Molecular Weight656.33 g/mol
Exact Mass655.32
IUPAC Name2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N,N-dimethylacetamide
SMILESCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(CC(=O)N(C)C)CCCC(C)C(C)S(=O)NC3=O
InChIInChI=1S/C36H50ClN3O4S/c1-6-8-25-17-30(37)13-15-32(25)29-21-40-20-28-11-14-31(28)26(19-35(41)39(4)5)10-7-9-23(2)24(3)45(43)38-36(42)27-12-16-34(44-22-29)33(40)18-27/h12-13,15-18,23-24,26,28-29,31H,6-11,14,19-22H2,1-5H3,(H,38,42)
InChIKeyMQUPZXYUFXZTNN-UHFFFAOYSA-N
XLogP7.00
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.33
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N,N-dimethylacetamide with MolForge

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Related Compounds

2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N'-hydroxy-N,N-dimethylethanimidamide
CID 142444295
2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N-methylacetamide
CID 142443242
22-(4-chloro-2-propylphenyl)-11,12-dimethyl-7-(morpholin-4-ylmethyl)-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 142442925
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
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
2-[[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]methyl-[2-[2-methoxyethyl(methyl)amino]ethyl]amino]acetaldehyde;methoxymethane
CID 142444891
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
22-(4-chloro-2-propylphenyl)-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;1,4-dimethylpiperazine
CID 142537803
22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-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;3-fluoroazetidine
CID 142532943
22-(4-chloro-2-propylphenyl)-7-(hydroxymethyl)-11-methyl-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 142537600
(8E)-22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-7-carbaldehyde
CID 142442940
22-(4-chloro-2-propylphenyl)-11,12-dimethyl-7-[(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]-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 142537666

Frequently Asked Questions

What is the IUPAC name of 2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N,N-dimethylacetamide (CID 142444509) is 2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N,N-dimethylacetamide is CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(CC(=O)N(C)C)CCCC(C)C(C)S(=O)NC3=O.
What is the InChIKey of 2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N,N-dimethylacetamide?
The InChIKey is MQUPZXYUFXZTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50ClN3O4S/c1-6-8-25-17-30(37)13-15-32(25)29-21-40-20-28-11-14-31(28)26(19-35(41)39(4)5)10-7-9-23(2)24(3)45(43)38-36(42)27-12-16-34(44-22-29)33(40)18-27/h12-13,15-18,23-24,26,28-29,31H,6-11,14,19-22H2,1-5H3,(H,38,42).
What are the key properties of 2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N,N-dimethylacetamide?
2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N,N-dimethylacetamide has a molecular weight of 656.33 g/mol, XLogP of 7.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 142444509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).