(8E)-22-(4-chloro-2-propylphenyl)-7-[[4-(1,4-dioxepan-6-yl)piperazin-1-yl]methyl]-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

C42H59ClN4O5S — CID 142443970

IUPAC(8E)-22-(4-chloro-2-propylphenyl)-7-[[4-(1,4-dioxepan-6-yl)piperazin-1-yl]methyl]-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
SMILESCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(CN1CCN(C2COCCOC2)CC1)/C=C/CC(C)C(C)S(=O)NC3=O
InChIInChI=1S/C42H59ClN4O5S/c1-4-6-31-21-36(43)11-13-38(31)35-25-47-24-34-9-12-39(34)33(23-45-15-17-46(18-16-45)37-27-50-19-20-51-28-37)8-5-7-29(2)30(3)53(49)44-42(48)32-10-14-41(52-26-35)40(47)22-32/h5,8,10-11,13-14,21-22,29-30,33-35,37,39H,4,6-7,9,12,15-20,23-28H2,1-3H3,(H,44,48)/b8-5+
InChIKeyMHERYRGSKKRAFV-VMPITWQZSA-N
MW767.48 g/mol
LogP6.33
Rot. Bonds6

About (8E)-22-(4-chloro-2-propylphenyl)-7-[[4-(1,4-dioxepan-6-yl)piperazin-1-yl]methyl]-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

(8E)-22-(4-chloro-2-propylphenyl)-7-[[4-(1,4-dioxepan-6-yl)piperazin-1-yl]methyl]-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 (PubChem CID 142443970) has the molecular formula C42H59ClN4O5S and a molecular weight of 767.48 g/mol. Its IUPAC name is (8E)-22-(4-chloro-2-propylphenyl)-7-[[4-(1,4-dioxepan-6-yl)piperazin-1-yl]methyl]-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.

Molecular Properties

Compound Name(8E)-22-(4-chloro-2-propylphenyl)-7-[[4-(1,4-dioxepan-6-yl)piperazin-1-yl]methyl]-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
PubChem CID142443970
Molecular FormulaC42H59ClN4O5S
Molecular Weight767.48 g/mol
Exact Mass766.39
IUPAC Name(8E)-22-(4-chloro-2-propylphenyl)-7-[[4-(1,4-dioxepan-6-yl)piperazin-1-yl]methyl]-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
SMILESCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(CN1CCN(C2COCCOC2)CC1)/C=C/CC(C)C(C)S(=O)NC3=O
InChIInChI=1S/C42H59ClN4O5S/c1-4-6-31-21-36(43)11-13-38(31)35-25-47-24-34-9-12-39(34)33(23-45-15-17-46(18-16-45)37-27-50-19-20-51-28-37)8-5-7-29(2)30(3)53(49)44-42(48)32-10-14-41(52-26-35)40(47)22-32/h5,8,10-11,13-14,21-22,29-30,33-35,37,39H,4,6-7,9,12,15-20,23-28H2,1-3H3,(H,44,48)/b8-5+
InChIKeyMHERYRGSKKRAFV-VMPITWQZSA-N
XLogP6.33
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.48
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (8E)-22-(4-chloro-2-propylphenyl)-7-[[4-(1,4-dioxepan-6-yl)piperazin-1-yl]methyl]-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 with MolForge

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Related Compounds

(6R,8E)-7-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-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-8,16(25),17,19(24)-tetraen-15-one
CID 167090701
(8E)-7-(3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-ylmethyl)-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-8,16(25),17,19(24)-tetraen-15-one
CID 142444799
(8E)-7-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-8-ylmethyl)-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-8,16(25),17,19(24)-tetraen-15-one;methanol
CID 142443294
(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
(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
(8E)-22-(4-chloro-2-propylphenyl)-11,12-dimethyl-7-(2-methylpropoxy)-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;8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 142444219
(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
(8E)-7-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-ylmethyl)-22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one;ethane;methanol
CID 142443729
(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
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)-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
(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

Frequently Asked Questions

What is the IUPAC name of (8E)-22-(4-chloro-2-propylphenyl)-7-[[4-(1,4-dioxepan-6-yl)piperazin-1-yl]methyl]-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?
The IUPAC name of (8E)-22-(4-chloro-2-propylphenyl)-7-[[4-(1,4-dioxepan-6-yl)piperazin-1-yl]methyl]-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 142443970) is (8E)-22-(4-chloro-2-propylphenyl)-7-[[4-(1,4-dioxepan-6-yl)piperazin-1-yl]methyl]-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.
What is the SMILES notation for (8E)-22-(4-chloro-2-propylphenyl)-7-[[4-(1,4-dioxepan-6-yl)piperazin-1-yl]methyl]-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?
The canonical SMILES for (8E)-22-(4-chloro-2-propylphenyl)-7-[[4-(1,4-dioxepan-6-yl)piperazin-1-yl]methyl]-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 is CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(CN1CCN(C2COCCOC2)CC1)/C=C/CC(C)C(C)S(=O)NC3=O.
What is the InChIKey of (8E)-22-(4-chloro-2-propylphenyl)-7-[[4-(1,4-dioxepan-6-yl)piperazin-1-yl]methyl]-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?
The InChIKey is MHERYRGSKKRAFV-VMPITWQZSA-N. The full InChI is InChI=1S/C42H59ClN4O5S/c1-4-6-31-21-36(43)11-13-38(31)35-25-47-24-34-9-12-39(34)33(23-45-15-17-46(18-16-45)37-27-50-19-20-51-28-37)8-5-7-29(2)30(3)53(49)44-42(48)32-10-14-41(52-26-35)40(47)22-32/h5,8,10-11,13-14,21-22,29-30,33-35,37,39H,4,6-7,9,12,15-20,23-28H2,1-3H3,(H,44,48)/b8-5+.
What are the key properties of (8E)-22-(4-chloro-2-propylphenyl)-7-[[4-(1,4-dioxepan-6-yl)piperazin-1-yl]methyl]-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?
(8E)-22-(4-chloro-2-propylphenyl)-7-[[4-(1,4-dioxepan-6-yl)piperazin-1-yl]methyl]-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 has a molecular weight of 767.48 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-22-(4-chloro-2-propylphenyl)-7-[[4-(1,4-dioxepan-6-yl)piperazin-1-yl]methyl]-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 is sourced from PubChem (CID 142443970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).