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

C41H60ClN5O3S2 — CID 142537666

About 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

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 (PubChem CID 142537666) has the molecular formula C41H60ClN5O3S2 and a molecular weight of 770.55 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 142537666
• Molecular Formula: C41H60ClN5O3S2
• Molecular Weight: 770.55 g/mol
• Exact Mass: 769.38
• IUPAC Name: 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
• SMILES: CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(CN1CCN2CCN(SC)CC2C1)CCCC(C)C(C)S(=O)NC3=O
• InChI: InChI=1S/C41H60ClN5O3S2/c1-5-7-30-20-35(42)12-14-37(30)34-24-46-23-33-10-13-38(33)32(22-44-16-17-45-18-19-47(51-4)26-36(45)25-44)9-6-8-28(2)29(3)52(49)43-41(48)31-11-15-40(50-27-34)39(46)21-31/h11-12,14-15,20-21,28-29,32-34,36,38H,5-10,13,16-19,22-27H2,1-4H3,(H,43,48)
• InChIKey: KGTAKJWKBWJDRG-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 68.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.55
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(CN1CCN2CCN(SC)CC2C1)CCCC(C)C(C)S(=O)NC3=O.

What is the InChIKey of 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?

The InChIKey is KGTAKJWKBWJDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60ClN5O3S2/c1-5-7-30-20-35(42)12-14-37(30)34-24-46-23-33-10-13-38(33)32(22-44-16-17-45-18-19-47(51-4)26-36(45)25-44)9-6-8-28(2)29(3)52(49)43-41(48)31-11-15-40(50-27-34)39(46)21-31/h11-12,14-15,20-21,28-29,32-34,36,38H,5-10,13,16-19,22-27H2,1-4H3,(H,43,48).

What are the key properties of 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?

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 has a molecular weight of 770.55 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 142537666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).