5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one

C40H44N4O4 — CID 166648764

About 5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one

5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one (PubChem CID 166648764) has the molecular formula C40H44N4O4 and a molecular weight of 644.82 g/mol. Its IUPAC name is 5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
• PubChem CID: 166648764
• Molecular Formula: C40H44N4O4
• Molecular Weight: 644.82 g/mol
• Exact Mass: 644.34
• IUPAC Name: 5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
• SMILES: COc1cccc([C@H]2COc3cc(O)ccc3[C@H]2c2ccc(N3CCC(CN4CCN(c5ccc6c(c5)CNC6=O)CC4)CC3)cc2)c1
• InChI: InChI=1S/C40H44N4O4/c1-47-34-4-2-3-29(22-34)37-26-48-38-23-33(45)10-12-36(38)39(37)28-5-7-31(8-6-28)43-15-13-27(14-16-43)25-42-17-19-44(20-18-42)32-9-11-35-30(21-32)24-41-40(35)46/h2-12,21-23,27,37,39,45H,13-20,24-26H2,1H3,(H,41,46)/t37-,39-/m1/s1
• InChIKey: FGVRXSUAHHSDDN-XCEDALPCSA-N
• XLogP: 5.99
• TPSA: 77.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.82
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one?

The IUPAC name of 5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one (CID 166648764) is 5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one?

The canonical SMILES for 5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one is COc1cccc([C@H]2COc3cc(O)ccc3[C@H]2c2ccc(N3CCC(CN4CCN(c5ccc6c(c5)CNC6=O)CC4)CC3)cc2)c1.

What is the InChIKey of 5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one?

The InChIKey is FGVRXSUAHHSDDN-XCEDALPCSA-N. The full InChI is InChI=1S/C40H44N4O4/c1-47-34-4-2-3-29(22-34)37-26-48-38-23-33(45)10-12-36(38)39(37)28-5-7-31(8-6-28)43-15-13-27(14-16-43)25-42-17-19-44(20-18-42)32-9-11-35-30(21-32)24-41-40(35)46/h2-12,21-23,27,37,39,45H,13-20,24-26H2,1H3,(H,41,46)/t37-,39-/m1/s1.

What are the key properties of 5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one?

5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 644.82 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 166648764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).