(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

C42H64ClN5O5S — CID 142443729

About (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

(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 (PubChem CID 142443729) has the molecular formula C42H64ClN5O5S and a molecular weight of 786.52 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 142443729
• Molecular Formula: C42H64ClN5O5S
• Molecular Weight: 786.52 g/mol
• Exact Mass: 785.43
• IUPAC Name: (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
• SMILES: CC.CCCc1cc(Cl)ccc1C1COc2ccc3nc2N(C1)CC1CCC1C(CN1CCN2CCOCC2C1)/C=C/CC(C)C(C)S(=O)NC3=O.CO
• InChI: InChI=1S/C39H54ClN5O4S.C2H6.CH4O/c1-4-6-28-19-32(40)10-12-34(28)31-22-45-21-30-9-11-35(30)29(20-43-15-16-44-17-18-48-25-33(44)23-43)8-5-7-26(2)27(3)50(47)42-39(46)36-13-14-37(49-24-31)38(45)41-36;2*1-2/h5,8,10,12-14,19,26-27,29-31,33,35H,4,6-7,9,11,15-18,20-25H2,1-3H3,(H,42,46);1-2H3;2H,1H3/b8-5+
• InChIKey: UTGHBPZESQJJEZ-RMZRELHQSA-N
• XLogP: 6.34
• TPSA: 107.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.52
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC.CCCc1cc(Cl)ccc1C1COc2ccc3nc2N(C1)CC1CCC1C(CN1CCN2CCOCC2C1)/C=C/CC(C)C(C)S(=O)NC3=O.CO.

What is the InChIKey of (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?

The InChIKey is UTGHBPZESQJJEZ-RMZRELHQSA-N. The full InChI is InChI=1S/C39H54ClN5O4S.C2H6.CH4O/c1-4-6-28-19-32(40)10-12-34(28)31-22-45-21-30-9-11-35(30)29(20-43-15-16-44-17-18-48-25-33(44)23-43)8-5-7-26(2)27(3)50(47)42-39(46)36-13-14-37(49-24-31)38(45)41-36;2*1-2/h5,8,10,12-14,19,26-27,29-31,33,35H,4,6-7,9,11,15-18,20-25H2,1-3H3,(H,42,46);1-2H3;2H,1H3/b8-5+;;.

What are the key properties of (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?

(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 has a molecular weight of 786.52 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 142443729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).