3-[4-[4-[2-[4-[1-(4-amino-5-methoxy-2-methylphenyl)piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]piperidine-2,6-dione

C35H50N6O3 — CID 167027144

About 3-[4-[4-[2-[4-[1-(4-amino-5-methoxy-2-methylphenyl)piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]piperidine-2,6-dione

3-[4-[4-[2-[4-[1-(4-amino-5-methoxy-2-methylphenyl)piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 167027144) has the molecular formula C35H50N6O3 and a molecular weight of 602.82 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[1-(4-amino-5-methoxy-2-methylphenyl)piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[2-[4-[1-(4-amino-5-methoxy-2-methylphenyl)piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 167027144
• Molecular Formula: C35H50N6O3
• Molecular Weight: 602.82 g/mol
• Exact Mass: 602.39
• IUPAC Name: 3-[4-[4-[2-[4-[1-(4-amino-5-methoxy-2-methylphenyl)piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: COc1cc(N2CCC(N3CCN(CCC4CCN(c5ccc(C6CCC(=O)NC6=O)cc5)CC4)CC3)CC2)c(C)cc1N
• InChI: InChI=1S/C35H50N6O3/c1-25-23-31(36)33(44-2)24-32(25)41-17-12-29(13-18-41)40-21-19-38(20-22-40)14-9-26-10-15-39(16-11-26)28-5-3-27(4-6-28)30-7-8-34(42)37-35(30)43/h3-6,23-24,26,29-30H,7-22,36H2,1-2H3,(H,37,42,43)
• InChIKey: SGJBLPGBOLCMDQ-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 94.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.82
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[4-[1-(4-amino-5-methoxy-2-methylphenyl)piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[2-[4-[1-(4-amino-5-methoxy-2-methylphenyl)piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]piperidine-2,6-dione (CID 167027144) is 3-[4-[4-[2-[4-[1-(4-amino-5-methoxy-2-methylphenyl)piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[2-[4-[1-(4-amino-5-methoxy-2-methylphenyl)piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[2-[4-[1-(4-amino-5-methoxy-2-methylphenyl)piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]piperidine-2,6-dione is COc1cc(N2CCC(N3CCN(CCC4CCN(c5ccc(C6CCC(=O)NC6=O)cc5)CC4)CC3)CC2)c(C)cc1N.

What is the InChIKey of 3-[4-[4-[2-[4-[1-(4-amino-5-methoxy-2-methylphenyl)piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The InChIKey is SGJBLPGBOLCMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N6O3/c1-25-23-31(36)33(44-2)24-32(25)41-17-12-29(13-18-41)40-21-19-38(20-22-40)14-9-26-10-15-39(16-11-26)28-5-3-27(4-6-28)30-7-8-34(42)37-35(30)43/h3-6,23-24,26,29-30H,7-22,36H2,1-2H3,(H,37,42,43).

What are the key properties of 3-[4-[4-[2-[4-[1-(4-amino-5-methoxy-2-methylphenyl)piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

3-[4-[4-[2-[4-[1-(4-amino-5-methoxy-2-methylphenyl)piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 602.82 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-[4-[1-(4-amino-5-methoxy-2-methylphenyl)piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 167027144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).