22-(4-chloro-2-propylphenyl)-12-(2-methoxyethyl)-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

C34H47ClN2O4S — CID 142537635

IUPAC22-(4-chloro-2-propylphenyl)-12-(2-methoxyethyl)-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
SMILESCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1CCCCC(C)C(CCOC)S(=O)NC3=O
InChIInChI=1S/C34H47ClN2O4S/c1-4-7-25-18-29(35)13-14-30(25)28-21-37-20-27-11-10-24(27)9-6-5-8-23(2)33(16-17-40-3)42(39)36-34(38)26-12-15-32(41-22-28)31(37)19-26/h12-15,18-19,23-24,27-28,33H,4-11,16-17,20-22H2,1-3H3,(H,36,38)
InChIKeyGPOZVDOMZIDHSB-UHFFFAOYSA-N
MW615.28 g/mol
LogP7.31
Rot. Bonds6

About 22-(4-chloro-2-propylphenyl)-12-(2-methoxyethyl)-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

22-(4-chloro-2-propylphenyl)-12-(2-methoxyethyl)-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 (PubChem CID 142537635) has the molecular formula C34H47ClN2O4S and a molecular weight of 615.28 g/mol. Its IUPAC name is 22-(4-chloro-2-propylphenyl)-12-(2-methoxyethyl)-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.

Molecular Properties

Compound Name22-(4-chloro-2-propylphenyl)-12-(2-methoxyethyl)-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
PubChem CID142537635
Molecular FormulaC34H47ClN2O4S
Molecular Weight615.28 g/mol
Exact Mass614.29
IUPAC Name22-(4-chloro-2-propylphenyl)-12-(2-methoxyethyl)-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
SMILESCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1CCCCC(C)C(CCOC)S(=O)NC3=O
InChIInChI=1S/C34H47ClN2O4S/c1-4-7-25-18-29(35)13-14-30(25)28-21-37-20-27-11-10-24(27)9-6-5-8-23(2)33(16-17-40-3)42(39)36-34(38)26-12-15-32(41-22-28)31(37)19-26/h12-15,18-19,23-24,27-28,33H,4-11,16-17,20-22H2,1-3H3,(H,36,38)
InChIKeyGPOZVDOMZIDHSB-UHFFFAOYSA-N
XLogP7.31
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.28
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 22-(4-chloro-2-propylphenyl)-12-(2-methoxyethyl)-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 with MolForge

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Related Compounds

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)-12-(methoxymethyl)-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 142532480
20-(4-chloro-2-propylphenyl)-9,10-dimethyl-11-methylidene-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-14(23),15,17(22)-trien-13-one
CID 142532626
2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;(7S,8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-12-(2-methoxyethyl)-7,11-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
CID 142442903
(8E)-22-(4-chloro-2-propylphenyl)-7-(2-methoxyethoxy)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
CID 142444893
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
(8E,11R)-22-(4-chloro-2-propylphenyl)-12-cyclobutyl-7-hydroxy-11-methyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
CID 145026167
(8E)-22-(4-chloro-2-propylphenyl)-12-cyclobutyl-7-hydroxy-11-methyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
CID 145026108
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
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
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
(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

Frequently Asked Questions

What is the IUPAC name of 22-(4-chloro-2-propylphenyl)-12-(2-methoxyethyl)-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?
The IUPAC name of 22-(4-chloro-2-propylphenyl)-12-(2-methoxyethyl)-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 142537635) is 22-(4-chloro-2-propylphenyl)-12-(2-methoxyethyl)-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.
What is the SMILES notation for 22-(4-chloro-2-propylphenyl)-12-(2-methoxyethyl)-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?
The canonical SMILES for 22-(4-chloro-2-propylphenyl)-12-(2-methoxyethyl)-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 is CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1CCCCC(C)C(CCOC)S(=O)NC3=O.
What is the InChIKey of 22-(4-chloro-2-propylphenyl)-12-(2-methoxyethyl)-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?
The InChIKey is GPOZVDOMZIDHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47ClN2O4S/c1-4-7-25-18-29(35)13-14-30(25)28-21-37-20-27-11-10-24(27)9-6-5-8-23(2)33(16-17-40-3)42(39)36-34(38)26-12-15-32(41-22-28)31(37)19-26/h12-15,18-19,23-24,27-28,33H,4-11,16-17,20-22H2,1-3H3,(H,36,38).
What are the key properties of 22-(4-chloro-2-propylphenyl)-12-(2-methoxyethyl)-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?
22-(4-chloro-2-propylphenyl)-12-(2-methoxyethyl)-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 has a molecular weight of 615.28 g/mol, XLogP of 7.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(4-chloro-2-propylphenyl)-12-(2-methoxyethyl)-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 is sourced from PubChem (CID 142537635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).