22-(4-chloro-2-propylphenyl)-11-ethyl-7-methoxy-13-oxo-20-oxa-13λ4-thia-1,14-diazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraen-15-one

C34H43ClN2O4S — CID 155008454

IUPAC22-(4-chloro-2-propylphenyl)-11-ethyl-7-methoxy-13-oxo-20-oxa-13λ4-thia-1,14-diazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraen-15-one
SMILESCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(OC)C1=CC(C1)C(CC)CS(=O)NC3=O
InChIInChI=1S/C34H43ClN2O4S/c1-4-6-22-15-28(35)9-11-29(22)27-18-37-17-24-7-10-30(24)33(40-3)26-13-25(14-26)21(5-2)20-42(39)36-34(38)23-8-12-32(41-19-27)31(37)16-23/h8-9,11-13,15-16,21,24-25,27,30,33H,4-7,10,14,17-20H2,1-3H3,(H,36,38)
InChIKeyYNRDUTIZYGXOES-UHFFFAOYSA-N
MW611.25 g/mol
LogP6.70
Rot. Bonds5

About 22-(4-chloro-2-propylphenyl)-11-ethyl-7-methoxy-13-oxo-20-oxa-13λ4-thia-1,14-diazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraen-15-one

22-(4-chloro-2-propylphenyl)-11-ethyl-7-methoxy-13-oxo-20-oxa-13λ4-thia-1,14-diazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraen-15-one (PubChem CID 155008454) has the molecular formula C34H43ClN2O4S and a molecular weight of 611.25 g/mol. Its IUPAC name is 22-(4-chloro-2-propylphenyl)-11-ethyl-7-methoxy-13-oxo-20-oxa-13λ4-thia-1,14-diazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraen-15-one.

Molecular Properties

Compound Name22-(4-chloro-2-propylphenyl)-11-ethyl-7-methoxy-13-oxo-20-oxa-13λ4-thia-1,14-diazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraen-15-one
PubChem CID155008454
Molecular FormulaC34H43ClN2O4S
Molecular Weight611.25 g/mol
Exact Mass610.26
IUPAC Name22-(4-chloro-2-propylphenyl)-11-ethyl-7-methoxy-13-oxo-20-oxa-13λ4-thia-1,14-diazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraen-15-one
SMILESCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(OC)C1=CC(C1)C(CC)CS(=O)NC3=O
InChIInChI=1S/C34H43ClN2O4S/c1-4-6-22-15-28(35)9-11-29(22)27-18-37-17-24-7-10-30(24)33(40-3)26-13-25(14-26)21(5-2)20-42(39)36-34(38)23-8-12-32(41-19-27)31(37)16-23/h8-9,11-13,15-16,21,24-25,27,30,33H,4-7,10,14,17-20H2,1-3H3,(H,36,38)
InChIKeyYNRDUTIZYGXOES-UHFFFAOYSA-N
XLogP6.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.25
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 22-(4-chloro-2-propylphenyl)-11-ethyl-7-methoxy-13-oxo-20-oxa-13λ4-thia-1,14-diazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraen-15-one with MolForge

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Related Compounds

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
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
(7Z)-20-(4-chloro-2-propylphenyl)-10,10-dimethyl-11-oxo-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-7,14(23),15,17(22)-tetraen-13-one;methanol
CID 145026131
(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
(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)-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
(8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-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;formaldehyde
CID 142444502
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
(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
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
(8E)-22-(4-chloro-2-propylphenyl)-7-(2-hydroxyethyl)-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 142445002

Frequently Asked Questions

What is the IUPAC name of 22-(4-chloro-2-propylphenyl)-11-ethyl-7-methoxy-13-oxo-20-oxa-13λ4-thia-1,14-diazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraen-15-one?
The IUPAC name of 22-(4-chloro-2-propylphenyl)-11-ethyl-7-methoxy-13-oxo-20-oxa-13λ4-thia-1,14-diazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraen-15-one (CID 155008454) is 22-(4-chloro-2-propylphenyl)-11-ethyl-7-methoxy-13-oxo-20-oxa-13λ4-thia-1,14-diazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraen-15-one.
What is the SMILES notation for 22-(4-chloro-2-propylphenyl)-11-ethyl-7-methoxy-13-oxo-20-oxa-13λ4-thia-1,14-diazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraen-15-one?
The canonical SMILES for 22-(4-chloro-2-propylphenyl)-11-ethyl-7-methoxy-13-oxo-20-oxa-13λ4-thia-1,14-diazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraen-15-one is CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(OC)C1=CC(C1)C(CC)CS(=O)NC3=O.
What is the InChIKey of 22-(4-chloro-2-propylphenyl)-11-ethyl-7-methoxy-13-oxo-20-oxa-13λ4-thia-1,14-diazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraen-15-one?
The InChIKey is YNRDUTIZYGXOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43ClN2O4S/c1-4-6-22-15-28(35)9-11-29(22)27-18-37-17-24-7-10-30(24)33(40-3)26-13-25(14-26)21(5-2)20-42(39)36-34(38)23-8-12-32(41-19-27)31(37)16-23/h8-9,11-13,15-16,21,24-25,27,30,33H,4-7,10,14,17-20H2,1-3H3,(H,36,38).
What are the key properties of 22-(4-chloro-2-propylphenyl)-11-ethyl-7-methoxy-13-oxo-20-oxa-13λ4-thia-1,14-diazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraen-15-one?
22-(4-chloro-2-propylphenyl)-11-ethyl-7-methoxy-13-oxo-20-oxa-13λ4-thia-1,14-diazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraen-15-one has a molecular weight of 611.25 g/mol, XLogP of 6.70, 5 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)-11-ethyl-7-methoxy-13-oxo-20-oxa-13λ4-thia-1,14-diazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraen-15-one is sourced from PubChem (CID 155008454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).