3a-(4-methoxyphenyl)-1-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine

C43H39N5O2S — CID 139235876

About 3a-(4-methoxyphenyl)-1-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine

3a-(4-methoxyphenyl)-1-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine (PubChem CID 139235876) has the molecular formula C43H39N5O2S and a molecular weight of 689.89 g/mol. Its IUPAC name is 3a-(4-methoxyphenyl)-1-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine.

Molecular Properties

• Compound Name: 3a-(4-methoxyphenyl)-1-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
• PubChem CID: 139235876
• Molecular Formula: C43H39N5O2S
• Molecular Weight: 689.89 g/mol
• Exact Mass: 689.28
• IUPAC Name: 3a-(4-methoxyphenyl)-1-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
• SMILES: COc1ccc(C23CC(c4cc5ccccc5nc4N4CCN(c5ccccc5)CC4)Sc4ccccc4N2C(c2ccc(C)cc2)=NO3)cc1
• InChI: InChI=1S/C43H39N5O2S/c1-30-16-18-31(19-17-30)41-45-50-43(33-20-22-35(49-2)23-21-33)29-40(51-39-15-9-8-14-38(39)48(41)43)36-28-32-10-6-7-13-37(32)44-42(36)47-26-24-46(25-27-47)34-11-4-3-5-12-34/h3-23,28,40H,24-27,29H2,1-2H3
• InChIKey: PMYRSEHKEZTMNW-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 53.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.89
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3a-(4-methoxyphenyl)-1-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?

The IUPAC name of 3a-(4-methoxyphenyl)-1-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine (CID 139235876) is 3a-(4-methoxyphenyl)-1-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine.

What is the SMILES notation for 3a-(4-methoxyphenyl)-1-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?

The canonical SMILES for 3a-(4-methoxyphenyl)-1-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine is COc1ccc(C23CC(c4cc5ccccc5nc4N4CCN(c5ccccc5)CC4)Sc4ccccc4N2C(c2ccc(C)cc2)=NO3)cc1.

What is the InChIKey of 3a-(4-methoxyphenyl)-1-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?

The InChIKey is PMYRSEHKEZTMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39N5O2S/c1-30-16-18-31(19-17-30)41-45-50-43(33-20-22-35(49-2)23-21-33)29-40(51-39-15-9-8-14-38(39)48(41)43)36-28-32-10-6-7-13-37(32)44-42(36)47-26-24-46(25-27-47)34-11-4-3-5-12-34/h3-23,28,40H,24-27,29H2,1-2H3.

What are the key properties of 3a-(4-methoxyphenyl)-1-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?

3a-(4-methoxyphenyl)-1-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine has a molecular weight of 689.89 g/mol, XLogP of 9.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3a-(4-methoxyphenyl)-1-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine is sourced from PubChem (CID 139235876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).