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

C44H47N5O5 — CID 170707035

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

(3S)-3-[6-[4-[[1-[4-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170707035) has the molecular formula C44H47N5O5 and a molecular weight of 725.89 g/mol. Its IUPAC name is (3S)-3-[6-[4-[[1-[4-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[6-[4-[[1-[4-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170707035
• Molecular Formula: C44H47N5O5
• Molecular Weight: 725.89 g/mol
• Exact Mass: 725.36
• IUPAC Name: (3S)-3-[6-[4-[[1-[4-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc([C@H]7c8ccc(O)cc8CO[C@H]7c7ccccc7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C44H47N5O5/c50-36-11-13-37-33(25-36)28-54-42(31-4-2-1-3-5-31)41(37)30-6-8-34(9-7-30)47-18-16-29(17-19-47)26-46-20-22-48(23-21-46)35-10-12-38-32(24-35)27-49(44(38)53)39-14-15-40(51)45-43(39)52/h1-13,24-25,29,39,41-42,50H,14-23,26-28H2,(H,45,51,52)/t39-,41-,42-/m0/s1
• InChIKey: IGYTXWCTRMSOFP-LMMYJMGNSA-N
• XLogP: 5.60
• TPSA: 105.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.89
LogP ≤ 5	5.60
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[6-[4-[[1-[4-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170707035) is (3S)-3-[6-[4-[[1-[4-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-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 (3S)-3-[6-[4-[[1-[4-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[6-[4-[[1-[4-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc([C@H]7c8ccc(O)cc8CO[C@H]7c7ccccc7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.

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

The InChIKey is IGYTXWCTRMSOFP-LMMYJMGNSA-N. The full InChI is InChI=1S/C44H47N5O5/c50-36-11-13-37-33(25-36)28-54-42(31-4-2-1-3-5-31)41(37)30-6-8-34(9-7-30)47-18-16-29(17-19-47)26-46-20-22-48(23-21-46)35-10-12-38-32(24-35)27-49(44(38)53)39-14-15-40(51)45-43(39)52/h1-13,24-25,29,39,41-42,50H,14-23,26-28H2,(H,45,51,52)/t39-,41-,42-/m0/s1.

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

(3S)-3-[6-[4-[[1-[4-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-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 725.89 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[4-[[1-[4-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-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 170707035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).