(6S)-3-[(1S)-5-[[[2,2-difluoro-1-hydroxy-2-(3-morpholin-4-ylphenyl)ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol

C26H34F2N4O5 — CID 118656680

About (6S)-3-[(1S)-5-[[[2,2-difluoro-1-hydroxy-2-(3-morpholin-4-ylphenyl)ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol

(6S)-3-[(1S)-5-[[[2,2-difluoro-1-hydroxy-2-(3-morpholin-4-ylphenyl)ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol (PubChem CID 118656680) has the molecular formula C26H34F2N4O5 and a molecular weight of 520.58 g/mol. Its IUPAC name is (6S)-3-[(1S)-5-[[[2,2-difluoro-1-hydroxy-2-(3-morpholin-4-ylphenyl)ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol.

Molecular Properties

• Compound Name: (6S)-3-[(1S)-5-[[[2,2-difluoro-1-hydroxy-2-(3-morpholin-4-ylphenyl)ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol
• PubChem CID: 118656680
• Molecular Formula: C26H34F2N4O5
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.25
• IUPAC Name: (6S)-3-[(1S)-5-[[[2,2-difluoro-1-hydroxy-2-(3-morpholin-4-ylphenyl)ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol
• SMILES: OC1N[C@@H](O)CCC1N1Cc2cc(CNC(O)C(F)(F)c3cccc(N4CCOCC4)c3)ccc2[C@@H]1O
• InChI: InChI=1S/C26H34F2N4O5/c27-26(28,18-2-1-3-19(13-18)31-8-10-37-11-9-31)25(36)29-14-16-4-5-20-17(12-16)15-32(24(20)35)21-6-7-22(33)30-23(21)34/h1-5,12-13,21-25,29-30,33-36H,6-11,14-15H2/t21?,22-,23?,24-,25?/m0/s1
• InChIKey: MJNLPDXVNXZVPJ-IJRJEVJMSA-N
• XLogP: 0.92
• TPSA: 120.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1S)-5-[[[2,2-difluoro-1-hydroxy-2-(3-morpholin-4-ylphenyl)ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol?

The IUPAC name of (6S)-3-[(1S)-5-[[[2,2-difluoro-1-hydroxy-2-(3-morpholin-4-ylphenyl)ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol (CID 118656680) is (6S)-3-[(1S)-5-[[[2,2-difluoro-1-hydroxy-2-(3-morpholin-4-ylphenyl)ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol.

What is the SMILES notation for (6S)-3-[(1S)-5-[[[2,2-difluoro-1-hydroxy-2-(3-morpholin-4-ylphenyl)ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol?

The canonical SMILES for (6S)-3-[(1S)-5-[[[2,2-difluoro-1-hydroxy-2-(3-morpholin-4-ylphenyl)ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol is OC1N[C@@H](O)CCC1N1Cc2cc(CNC(O)C(F)(F)c3cccc(N4CCOCC4)c3)ccc2[C@@H]1O.

What is the InChIKey of (6S)-3-[(1S)-5-[[[2,2-difluoro-1-hydroxy-2-(3-morpholin-4-ylphenyl)ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol?

The InChIKey is MJNLPDXVNXZVPJ-IJRJEVJMSA-N. The full InChI is InChI=1S/C26H34F2N4O5/c27-26(28,18-2-1-3-19(13-18)31-8-10-37-11-9-31)25(36)29-14-16-4-5-20-17(12-16)15-32(24(20)35)21-6-7-22(33)30-23(21)34/h1-5,12-13,21-25,29-30,33-36H,6-11,14-15H2/t21?,22-,23?,24-,25?/m0/s1.

What are the key properties of (6S)-3-[(1S)-5-[[[2,2-difluoro-1-hydroxy-2-(3-morpholin-4-ylphenyl)ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol?

(6S)-3-[(1S)-5-[[[2,2-difluoro-1-hydroxy-2-(3-morpholin-4-ylphenyl)ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol has a molecular weight of 520.58 g/mol, XLogP of 0.92, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(1S)-5-[[[2,2-difluoro-1-hydroxy-2-(3-morpholin-4-ylphenyl)ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol is sourced from PubChem (CID 118656680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).