(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

C42H59ClN4O3S — CID 142444799

About (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

(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 (PubChem CID 142444799) has the molecular formula C42H59ClN4O3S and a molecular weight of 735.48 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 142444799
• Molecular Formula: C42H59ClN4O3S
• Molecular Weight: 735.48 g/mol
• Exact Mass: 734.40
• IUPAC Name: (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
• SMILES: CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(CN1CCN2CCCCCC2C1)/C=C/CC(C)C(C)S(=O)NC3=O
• InChI: InChI=1S/C42H59ClN4O3S/c1-4-9-31-22-36(43)15-17-38(31)35-26-47-25-34-13-16-39(34)33(24-45-20-21-46-19-7-5-6-12-37(46)27-45)11-8-10-29(2)30(3)51(49)44-42(48)32-14-18-41(50-28-35)40(47)23-32/h8,11,14-15,17-18,22-23,29-30,33-35,37,39H,4-7,9-10,12-13,16,19-21,24-28H2,1-3H3,(H,44,48)/b11-8+
• InChIKey: UHDNQNBKJCVDAY-DHZHZOJOSA-N
• XLogP: 7.86
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.48
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8E)-7-(3,4,6,7,8,9,10,10a-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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(CN1CCN2CCCCCC2C1)/C=C/CC(C)C(C)S(=O)NC3=O.

What is the InChIKey of (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?

The InChIKey is UHDNQNBKJCVDAY-DHZHZOJOSA-N. The full InChI is InChI=1S/C42H59ClN4O3S/c1-4-9-31-22-36(43)15-17-38(31)35-26-47-25-34-13-16-39(34)33(24-45-20-21-46-19-7-5-6-12-37(46)27-45)11-8-10-29(2)30(3)51(49)44-42(48)32-14-18-41(50-28-35)40(47)23-32/h8,11,14-15,17-18,22-23,29-30,33-35,37,39H,4-7,9-10,12-13,16,19-21,24-28H2,1-3H3,(H,44,48)/b11-8+.

What are the key properties of (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?

(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 has a molecular weight of 735.48 g/mol, XLogP of 7.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 142444799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).