N-[[3-[3-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide

C44H53N3O8 — CID 6678876

About N-[[3-[3-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide

N-[[3-[3-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide (PubChem CID 6678876) has the molecular formula C44H53N3O8 and a molecular weight of 751.92 g/mol. Its IUPAC name is N-[[3-[3-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide.

Molecular Properties

• Compound Name: N-[[3-[3-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide
• PubChem CID: 6678876
• Molecular Formula: C44H53N3O8
• Molecular Weight: 751.92 g/mol
• Exact Mass: 751.38
• IUPAC Name: N-[[3-[3-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide
• SMILES: COc1cc2c(cc1OC)CN(C[C@@H]1C[C@H](c3ccc(CO)cc3)O[C@H](c3cccc(-c4cccc(CNC(=O)CCCCCCC(=O)NO)c4)c3)O1)CC2
• InChI: InChI=1S/C44H53N3O8/c1-52-40-23-35-19-20-47(27-37(35)24-41(40)53-2)28-38-25-39(32-17-15-30(29-48)16-18-32)55-44(54-38)36-12-8-11-34(22-36)33-10-7-9-31(21-33)26-45-42(49)13-5-3-4-6-14-43(50)46-51/h7-12,15-18,21-24,38-39,44,48,51H,3-6,13-14,19-20,25-29H2,1-2H3,(H,45,49)(H,46,50)/t38-,39+,44+/m0/s1
• InChIKey: WZLQLTCZCCSTNA-WJJKTAAPSA-N
• XLogP: 6.93
• TPSA: 138.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.92
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide?

The IUPAC name of N-[[3-[3-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide (CID 6678876) is N-[[3-[3-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide.

What is the SMILES notation for N-[[3-[3-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide?

The canonical SMILES for N-[[3-[3-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide is COc1cc2c(cc1OC)CN(C[C@@H]1C[C@H](c3ccc(CO)cc3)O[C@H](c3cccc(-c4cccc(CNC(=O)CCCCCCC(=O)NO)c4)c3)O1)CC2.

What is the InChIKey of N-[[3-[3-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide?

The InChIKey is WZLQLTCZCCSTNA-WJJKTAAPSA-N. The full InChI is InChI=1S/C44H53N3O8/c1-52-40-23-35-19-20-47(27-37(35)24-41(40)53-2)28-38-25-39(32-17-15-30(29-48)16-18-32)55-44(54-38)36-12-8-11-34(22-36)33-10-7-9-31(21-33)26-45-42(49)13-5-3-4-6-14-43(50)46-51/h7-12,15-18,21-24,38-39,44,48,51H,3-6,13-14,19-20,25-29H2,1-2H3,(H,45,49)(H,46,50)/t38-,39+,44+/m0/s1.

What are the key properties of N-[[3-[3-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide?

N-[[3-[3-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide has a molecular weight of 751.92 g/mol, XLogP of 6.93, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 6678876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).