(8E)-22-(2-butyl-4-chlorophenyl)-11,12-dimethyl-7-[(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one;methanol

C43H64ClN5O3S2 — CID 142442987

About (8E)-22-(2-butyl-4-chlorophenyl)-11,12-dimethyl-7-[(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one;methanol

(8E)-22-(2-butyl-4-chlorophenyl)-11,12-dimethyl-7-[(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one;methanol (PubChem CID 142442987) has the molecular formula C43H64ClN5O3S2 and a molecular weight of 798.60 g/mol. Its IUPAC name is (8E)-22-(2-butyl-4-chlorophenyl)-11,12-dimethyl-7-[(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one;methanol.

Molecular Properties

• Compound Name: (8E)-22-(2-butyl-4-chlorophenyl)-11,12-dimethyl-7-[(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one;methanol
• PubChem CID: 142442987
• Molecular Formula: C43H64ClN5O3S2
• Molecular Weight: 798.60 g/mol
• Exact Mass: 797.41
• IUPAC Name: (8E)-22-(2-butyl-4-chlorophenyl)-11,12-dimethyl-7-[(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one;methanol
• SMILES: CCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(CN1CCN2CCN(SC)CC2C1)/C=C/CC(C)C(C)SNC3=O.CO
• InChI: InChI=1S/C42H60ClN5O2S2.CH4O/c1-5-6-9-31-21-36(43)13-15-38(31)35-25-47-24-34-11-14-39(34)33(23-45-17-18-46-19-20-48(51-4)27-37(46)26-45)10-7-8-29(2)30(3)52-44-42(49)32-12-16-41(50-28-35)40(47)22-32;1-2/h7,10,12-13,15-16,21-22,29-30,33-35,37,39H,5-6,8-9,11,14,17-20,23-28H2,1-4H3,(H,44,49);2H,1H3/b10-7+
• InChIKey: MHLSPEQCHDQDCM-HCUGZAAXSA-N
• XLogP: 7.86
• TPSA: 71.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.60
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8E)-22-(2-butyl-4-chlorophenyl)-11,12-dimethyl-7-[(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one;methanol?

The IUPAC name of (8E)-22-(2-butyl-4-chlorophenyl)-11,12-dimethyl-7-[(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one;methanol (CID 142442987) is (8E)-22-(2-butyl-4-chlorophenyl)-11,12-dimethyl-7-[(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one;methanol.

What is the SMILES notation for (8E)-22-(2-butyl-4-chlorophenyl)-11,12-dimethyl-7-[(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one;methanol?

The canonical SMILES for (8E)-22-(2-butyl-4-chlorophenyl)-11,12-dimethyl-7-[(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one;methanol is CCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(CN1CCN2CCN(SC)CC2C1)/C=C/CC(C)C(C)SNC3=O.CO.

What is the InChIKey of (8E)-22-(2-butyl-4-chlorophenyl)-11,12-dimethyl-7-[(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one;methanol?

The InChIKey is MHLSPEQCHDQDCM-HCUGZAAXSA-N. The full InChI is InChI=1S/C42H60ClN5O2S2.CH4O/c1-5-6-9-31-21-36(43)13-15-38(31)35-25-47-24-34-11-14-39(34)33(23-45-17-18-46-19-20-48(51-4)27-37(46)26-45)10-7-8-29(2)30(3)52-44-42(49)32-12-16-41(50-28-35)40(47)22-32;1-2/h7,10,12-13,15-16,21-22,29-30,33-35,37,39H,5-6,8-9,11,14,17-20,23-28H2,1-4H3,(H,44,49);2H,1H3/b10-7+;.

What are the key properties of (8E)-22-(2-butyl-4-chlorophenyl)-11,12-dimethyl-7-[(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one;methanol?

(8E)-22-(2-butyl-4-chlorophenyl)-11,12-dimethyl-7-[(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one;methanol has a molecular weight of 798.60 g/mol, XLogP of 7.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8E)-22-(2-butyl-4-chlorophenyl)-11,12-dimethyl-7-[(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one;methanol is sourced from PubChem (CID 142442987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).