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

C45H49N5O6 — CID 155625220

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

3-[6-[4-[[1-[4-[(3S)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155625220) has the molecular formula C45H49N5O6 and a molecular weight of 755.92 g/mol. Its IUPAC name is 3-[6-[4-[[1-[4-[(3S)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[1-[4-[(3S)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 155625220
• Molecular Formula: C45H49N5O6
• Molecular Weight: 755.92 g/mol
• Exact Mass: 755.37
• IUPAC Name: 3-[6-[4-[[1-[4-[(3S)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cccc([C@H]2COc3cc(O)ccc3C2c2ccc(N3CCC(CN4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)c1
• InChI: InChI=1S/C45H49N5O6/c1-55-36-4-2-3-31(24-36)39-28-56-41-25-35(51)10-12-38(41)43(39)30-5-7-33(8-6-30)48-17-15-29(16-18-48)26-47-19-21-49(22-20-47)34-9-11-37-32(23-34)27-50(45(37)54)40-13-14-42(52)46-44(40)53/h2-12,23-25,29,39-40,43,51H,13-22,26-28H2,1H3,(H,46,52,53)/t39-,40?,43?/m1/s1
• InChIKey: ZKTSKIPHABQBBL-GCUWTNSLSA-N
• XLogP: 5.51
• TPSA: 114.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.92
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[6-[4-[[1-[4-[(3S)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155625220) is 3-[6-[4-[[1-[4-[(3S)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[4-[[1-[4-[(3S)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cccc([C@H]2COc3cc(O)ccc3C2c2ccc(N3CCC(CN4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)c1.

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

The InChIKey is ZKTSKIPHABQBBL-GCUWTNSLSA-N. The full InChI is InChI=1S/C45H49N5O6/c1-55-36-4-2-3-31(24-36)39-28-56-41-25-35(51)10-12-38(41)43(39)30-5-7-33(8-6-30)48-17-15-29(16-18-48)26-47-19-21-49(22-20-47)34-9-11-37-32(23-34)27-50(45(37)54)40-13-14-42(52)46-44(40)53/h2-12,23-25,29,39-40,43,51H,13-22,26-28H2,1H3,(H,46,52,53)/t39-,40?,43?/m1/s1.

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

3-[6-[4-[[1-[4-[(3S)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 755.92 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[1-[4-[(3S)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155625220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).