N-[[3-[4-[(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]benzamide

C43H44N2O6 — CID 6697567

About N-[[3-[4-[(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]benzamide

N-[[3-[4-[(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]benzamide (PubChem CID 6697567) has the molecular formula C43H44N2O6 and a molecular weight of 684.83 g/mol. Its IUPAC name is N-[[3-[4-[(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]benzamide.

Molecular Properties

• Compound Name: N-[[3-[4-[(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]benzamide
• PubChem CID: 6697567
• Molecular Formula: C43H44N2O6
• Molecular Weight: 684.83 g/mol
• Exact Mass: 684.32
• IUPAC Name: N-[[3-[4-[(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]benzamide
• SMILES: COc1cc2c(cc1OC)CN(C[C@@H]1C[C@H](c3ccc(CO)cc3)O[C@H](c3ccc(-c4cccc(CNC(=O)c5ccccc5)c4)cc3)O1)CC2
• InChI: InChI=1S/C43H44N2O6/c1-48-40-22-36-19-20-45(26-37(36)23-41(40)49-2)27-38-24-39(32-13-11-29(28-46)12-14-32)51-43(50-38)34-17-15-31(16-18-34)35-10-6-7-30(21-35)25-44-42(47)33-8-4-3-5-9-33/h3-18,21-23,38-39,43,46H,19-20,24-28H2,1-2H3,(H,44,47)/t38-,39+,43+/m0/s1
• InChIKey: BDGLXMCMBZGYDU-WARCWCLLSA-N
• XLogP: 7.40
• TPSA: 89.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.83
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[(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]benzamide?

The IUPAC name of N-[[3-[4-[(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]benzamide (CID 6697567) is N-[[3-[4-[(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]benzamide.

What is the SMILES notation for N-[[3-[4-[(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]benzamide?

The canonical SMILES for N-[[3-[4-[(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]benzamide is COc1cc2c(cc1OC)CN(C[C@@H]1C[C@H](c3ccc(CO)cc3)O[C@H](c3ccc(-c4cccc(CNC(=O)c5ccccc5)c4)cc3)O1)CC2.

What is the InChIKey of N-[[3-[4-[(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]benzamide?

The InChIKey is BDGLXMCMBZGYDU-WARCWCLLSA-N. The full InChI is InChI=1S/C43H44N2O6/c1-48-40-22-36-19-20-45(26-37(36)23-41(40)49-2)27-38-24-39(32-13-11-29(28-46)12-14-32)51-43(50-38)34-17-15-31(16-18-34)35-10-6-7-30(21-35)25-44-42(47)33-8-4-3-5-9-33/h3-18,21-23,38-39,43,46H,19-20,24-28H2,1-2H3,(H,44,47)/t38-,39+,43+/m0/s1.

What are the key properties of N-[[3-[4-[(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]benzamide?

N-[[3-[4-[(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]benzamide has a molecular weight of 684.83 g/mol, XLogP of 7.40, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[(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]benzamide is sourced from PubChem (CID 6697567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).