5-[[6-[4-[(2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]piperazin-1-yl]-6-oxohexyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

C48H55ClN8O6 — CID 167551359

About 5-[[6-[4-[(2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]piperazin-1-yl]-6-oxohexyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

5-[[6-[4-[(2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]piperazin-1-yl]-6-oxohexyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167551359) has the molecular formula C48H55ClN8O6 and a molecular weight of 875.47 g/mol. Its IUPAC name is 5-[[6-[4-[(2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]piperazin-1-yl]-6-oxohexyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[[6-[4-[(2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]piperazin-1-yl]-6-oxohexyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 167551359
• Molecular Formula: C48H55ClN8O6
• Molecular Weight: 875.47 g/mol
• Exact Mass: 874.39
• IUPAC Name: 5-[[6-[4-[(2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]piperazin-1-yl]-6-oxohexyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: C=C1CCC(N2C(=O)c3ccc(NCCCCCC(=O)N4CCN([C@@H](C)Cn5c(CCc6ccc(OC)c(Cl)c6)nc6cc(-c7c(C)noc7C)ccc65)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C48H55ClN8O6/c1-29-10-16-41(46(59)51-29)57-47(60)36-15-14-35(27-37(36)48(57)61)50-20-8-6-7-9-44(58)55-23-21-54(22-24-55)30(2)28-56-40-17-13-34(45-31(3)53-63-32(45)4)26-39(40)52-43(56)19-12-33-11-18-42(62-5)38(49)25-33/h11,13-15,17-18,25-27,30,41,50H,1,6-10,12,16,19-24,28H2,2-5H3,(H,51,59)/t30-,41?/m0/s1
• InChIKey: BSYQLKUCPUXBBE-NABFJGANSA-N
• XLogP: 7.35
• TPSA: 155.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.47
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[4-[(2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]piperazin-1-yl]-6-oxohexyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[[6-[4-[(2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]piperazin-1-yl]-6-oxohexyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (CID 167551359) is 5-[[6-[4-[(2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]piperazin-1-yl]-6-oxohexyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[[6-[4-[(2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]piperazin-1-yl]-6-oxohexyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[[6-[4-[(2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]piperazin-1-yl]-6-oxohexyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(NCCCCCC(=O)N4CCN([C@@H](C)Cn5c(CCc6ccc(OC)c(Cl)c6)nc6cc(-c7c(C)noc7C)ccc65)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[[6-[4-[(2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]piperazin-1-yl]-6-oxohexyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is BSYQLKUCPUXBBE-NABFJGANSA-N. The full InChI is InChI=1S/C48H55ClN8O6/c1-29-10-16-41(46(59)51-29)57-47(60)36-15-14-35(27-37(36)48(57)61)50-20-8-6-7-9-44(58)55-23-21-54(22-24-55)30(2)28-56-40-17-13-34(45-31(3)53-63-32(45)4)26-39(40)52-43(56)19-12-33-11-18-42(62-5)38(49)25-33/h11,13-15,17-18,25-27,30,41,50H,1,6-10,12,16,19-24,28H2,2-5H3,(H,51,59)/t30-,41?/m0/s1.

What are the key properties of 5-[[6-[4-[(2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]piperazin-1-yl]-6-oxohexyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

5-[[6-[4-[(2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]piperazin-1-yl]-6-oxohexyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 875.47 g/mol, XLogP of 7.35, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[4-[(2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]piperazin-1-yl]-6-oxohexyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167551359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).