(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

C44H65ClN4O5S — CID 142444219

About (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

(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 (PubChem CID 142444219) has the molecular formula C44H65ClN4O5S and a molecular weight of 797.55 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 142444219
• Molecular Formula: C44H65ClN4O5S
• Molecular Weight: 797.55 g/mol
• Exact Mass: 796.44
• IUPAC Name: (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
• SMILES: CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(OCC(C)C)/C=C/CC(C)C(C)S(=O)NC3=O.CN1CCN2CCOCC2C1
• InChI: InChI=1S/C36H49ClN2O4S.C8H16N2O/c1-6-8-26-17-30(37)13-15-31(26)29-20-39-19-28-11-14-32(28)34(42-21-23(2)3)10-7-9-24(4)25(5)44(41)38-36(40)27-12-16-35(43-22-29)33(39)18-27;1-9-2-3-10-4-5-11-7-8(10)6-9/h7,10,12-13,15-18,23-25,28-29,32,34H,6,8-9,11,14,19-22H2,1-5H3,(H,38,40);8H,2-7H2,1H3/b10-7+
• InChIKey: CMBWGPWCPQGPPM-HCUGZAAXSA-N
• XLogP: 7.35
• TPSA: 83.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.55
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(OCC(C)C)/C=C/CC(C)C(C)S(=O)NC3=O.CN1CCN2CCOCC2C1.

What is the InChIKey of (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?

The InChIKey is CMBWGPWCPQGPPM-HCUGZAAXSA-N. The full InChI is InChI=1S/C36H49ClN2O4S.C8H16N2O/c1-6-8-26-17-30(37)13-15-31(26)29-20-39-19-28-11-14-32(28)34(42-21-23(2)3)10-7-9-24(4)25(5)44(41)38-36(40)27-12-16-35(43-22-29)33(39)18-27;1-9-2-3-10-4-5-11-7-8(10)6-9/h7,10,12-13,15-18,23-25,28-29,32,34H,6,8-9,11,14,19-22H2,1-5H3,(H,38,40);8H,2-7H2,1H3/b10-7+;.

What are the key properties of (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?

(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 has a molecular weight of 797.55 g/mol, XLogP of 7.35, 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)-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 is sourced from PubChem (CID 142444219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).