8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C35H37N5O6S — CID 42812925

About 8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 42812925) has the molecular formula C35H37N5O6S and a molecular weight of 655.78 g/mol. Its IUPAC name is 8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

• Compound Name: 8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
• PubChem CID: 42812925
• Molecular Formula: C35H37N5O6S
• Molecular Weight: 655.78 g/mol
• Exact Mass: 655.25
• IUPAC Name: 8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
• SMILES: COc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)N2CCN(C(C)=O)CC2)C(=O)CSC3c2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C35H37N5O6S/c1-23(41)37-16-18-38(19-17-37)30(42)21-39-31(43)22-47-34(25-10-15-28(45-3)29(20-25)46-4)32-33(24-8-6-5-7-9-24)36-40(35(32)39)26-11-13-27(44-2)14-12-26/h5-15,20,34H,16-19,21-22H2,1-4H3
• InChIKey: VWAGJBLEEJHUQL-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 106.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.78
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?

The IUPAC name of 8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 42812925) is 8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

What is the SMILES notation for 8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?

The canonical SMILES for 8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is COc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)N2CCN(C(C)=O)CC2)C(=O)CSC3c2ccc(OC)c(OC)c2)cc1.

What is the InChIKey of 8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?

The InChIKey is VWAGJBLEEJHUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O6S/c1-23(41)37-16-18-38(19-17-37)30(42)21-39-31(43)22-47-34(25-10-15-28(45-3)29(20-25)46-4)32-33(24-8-6-5-7-9-24)36-40(35(32)39)26-11-13-27(44-2)14-12-26/h5-15,20,34H,16-19,21-22H2,1-4H3.

What are the key properties of 8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?

8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 655.78 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 42812925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).