3-[6-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C43H46N4O6 — CID 155196556

About 3-[6-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155196556) has the molecular formula C43H46N4O6 and a molecular weight of 714.86 g/mol. Its IUPAC name is 3-[6-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 155196556
• Molecular Formula: C43H46N4O6
• Molecular Weight: 714.86 g/mol
• Exact Mass: 714.34
• IUPAC Name: 3-[6-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(OCCCCCN4CCN(c5ccc([C@@H]6c7ccc(O)cc7OC[C@@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C43H46N4O6/c48-33-13-15-36-39(26-33)53-28-37(29-7-3-1-4-8-29)41(36)30-9-11-32(12-10-30)46-22-20-45(21-23-46)19-5-2-6-24-52-34-14-16-35-31(25-34)27-47(43(35)51)38-17-18-40(49)44-42(38)50/h1,3-4,7-16,25-26,37-38,41,48H,2,5-6,17-24,27-28H2,(H,44,49,50)/t37-,38?,41-/m1/s1
• InChIKey: ZYZPEZYVAYPTTN-OJXHMOJOSA-N
• XLogP: 5.83
• TPSA: 111.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.86
LogP ≤ 5	5.83
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155196556) is 3-[6-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OCCCCCN4CCN(c5ccc([C@@H]6c7ccc(O)cc7OC[C@@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ZYZPEZYVAYPTTN-OJXHMOJOSA-N. The full InChI is InChI=1S/C43H46N4O6/c48-33-13-15-36-39(26-33)53-28-37(29-7-3-1-4-8-29)41(36)30-9-11-32(12-10-30)46-22-20-45(21-23-46)19-5-2-6-24-52-34-14-16-35-31(25-34)27-47(43(35)51)38-17-18-40(49)44-42(38)50/h1,3-4,7-16,25-26,37-38,41,48H,2,5-6,17-24,27-28H2,(H,44,49,50)/t37-,38?,41-/m1/s1.

What are the key properties of 3-[6-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 714.86 g/mol, XLogP of 5.83, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155196556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).