(8E)-7-[(4-acetylpiperazin-1-yl)methyl]-22-(4-chloro-2-propylphenyl)-7-methoxy-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;ethane

C42H61ClN4O5S — CID 142442962

About (8E)-7-[(4-acetylpiperazin-1-yl)methyl]-22-(4-chloro-2-propylphenyl)-7-methoxy-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;ethane

(8E)-7-[(4-acetylpiperazin-1-yl)methyl]-22-(4-chloro-2-propylphenyl)-7-methoxy-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;ethane (PubChem CID 142442962) has the molecular formula C42H61ClN4O5S and a molecular weight of 769.49 g/mol. Its IUPAC name is (8E)-7-[(4-acetylpiperazin-1-yl)methyl]-22-(4-chloro-2-propylphenyl)-7-methoxy-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;ethane.

Molecular Properties

• Compound Name: (8E)-7-[(4-acetylpiperazin-1-yl)methyl]-22-(4-chloro-2-propylphenyl)-7-methoxy-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;ethane
• PubChem CID: 142442962
• Molecular Formula: C42H61ClN4O5S
• Molecular Weight: 769.49 g/mol
• Exact Mass: 768.41
• IUPAC Name: (8E)-7-[(4-acetylpiperazin-1-yl)methyl]-22-(4-chloro-2-propylphenyl)-7-methoxy-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;ethane
• SMILES: CC.CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(CN1CCN(C(C)=O)CC1)(OC)/C=C/CC(C)C(C)S(=O)NC3=O
• InChI: InChI=1S/C40H55ClN4O5S.C2H6/c1-6-8-30-21-34(41)12-13-35(30)33-24-45-23-32-10-14-36(32)40(49-5,26-43-17-19-44(20-18-43)29(4)46)16-7-9-27(2)28(3)51(48)42-39(47)31-11-15-38(50-25-33)37(45)22-31;1-2/h7,11-13,15-16,21-22,27-28,32-33,36H,6,8-10,14,17-20,23-26H2,1-5H3,(H,42,47);1-2H3/b16-7+
• InChIKey: DMSBQKSNORYZQI-OYXUYBEVSA-N
• XLogP: 7.25
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.49
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8E)-7-[(4-acetylpiperazin-1-yl)methyl]-22-(4-chloro-2-propylphenyl)-7-methoxy-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;ethane?

The IUPAC name of (8E)-7-[(4-acetylpiperazin-1-yl)methyl]-22-(4-chloro-2-propylphenyl)-7-methoxy-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;ethane (CID 142442962) is (8E)-7-[(4-acetylpiperazin-1-yl)methyl]-22-(4-chloro-2-propylphenyl)-7-methoxy-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;ethane.

What is the SMILES notation for (8E)-7-[(4-acetylpiperazin-1-yl)methyl]-22-(4-chloro-2-propylphenyl)-7-methoxy-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;ethane?

The canonical SMILES for (8E)-7-[(4-acetylpiperazin-1-yl)methyl]-22-(4-chloro-2-propylphenyl)-7-methoxy-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;ethane is CC.CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(CN1CCN(C(C)=O)CC1)(OC)/C=C/CC(C)C(C)S(=O)NC3=O.

What is the InChIKey of (8E)-7-[(4-acetylpiperazin-1-yl)methyl]-22-(4-chloro-2-propylphenyl)-7-methoxy-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;ethane?

The InChIKey is DMSBQKSNORYZQI-OYXUYBEVSA-N. The full InChI is InChI=1S/C40H55ClN4O5S.C2H6/c1-6-8-30-21-34(41)12-13-35(30)33-24-45-23-32-10-14-36(32)40(49-5,26-43-17-19-44(20-18-43)29(4)46)16-7-9-27(2)28(3)51(48)42-39(47)31-11-15-38(50-25-33)37(45)22-31;1-2/h7,11-13,15-16,21-22,27-28,32-33,36H,6,8-10,14,17-20,23-26H2,1-5H3,(H,42,47);1-2H3/b16-7+;.

What are the key properties of (8E)-7-[(4-acetylpiperazin-1-yl)methyl]-22-(4-chloro-2-propylphenyl)-7-methoxy-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;ethane?

(8E)-7-[(4-acetylpiperazin-1-yl)methyl]-22-(4-chloro-2-propylphenyl)-7-methoxy-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;ethane has a molecular weight of 769.49 g/mol, XLogP of 7.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8E)-7-[(4-acetylpiperazin-1-yl)methyl]-22-(4-chloro-2-propylphenyl)-7-methoxy-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;ethane is sourced from PubChem (CID 142442962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).