1-benzyl-3-[[3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

C44H47N3O6 — CID 4163911

About 1-benzyl-3-[[3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

1-benzyl-3-[[3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 4163911) has the molecular formula C44H47N3O6 and a molecular weight of 713.88 g/mol. Its IUPAC name is 1-benzyl-3-[[3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[[3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 4163911
• Molecular Formula: C44H47N3O6
• Molecular Weight: 713.88 g/mol
• Exact Mass: 713.35
• IUPAC Name: 1-benzyl-3-[[3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: COc1cc2c(cc1OC)CN(CC1CC(c3ccc(CO)cc3)OC(c3ccc(-c4cccc(CNC(=O)NCc5ccccc5)c4)cc3)O1)CC2
• InChI: InChI=1S/C44H47N3O6/c1-50-41-22-37-19-20-47(27-38(37)23-42(41)51-2)28-39-24-40(34-13-11-31(29-48)12-14-34)53-43(52-39)35-17-15-33(16-18-35)36-10-6-9-32(21-36)26-46-44(49)45-25-30-7-4-3-5-8-30/h3-18,21-23,39-40,43,48H,19-20,24-29H2,1-2H3,(H2,45,46,49)
• InChIKey: QKHMRPXDRPEKQH-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 101.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.88
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-3-[[3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 4163911) is 1-benzyl-3-[[3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

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

The canonical SMILES for 1-benzyl-3-[[3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is COc1cc2c(cc1OC)CN(CC1CC(c3ccc(CO)cc3)OC(c3ccc(-c4cccc(CNC(=O)NCc5ccccc5)c4)cc3)O1)CC2.

What is the InChIKey of 1-benzyl-3-[[3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The InChIKey is QKHMRPXDRPEKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47N3O6/c1-50-41-22-37-19-20-47(27-38(37)23-42(41)51-2)28-39-24-40(34-13-11-31(29-48)12-14-34)53-43(52-39)35-17-15-33(16-18-35)36-10-6-9-32(21-36)26-46-44(49)45-25-30-7-4-3-5-8-30/h3-18,21-23,39-40,43,48H,19-20,24-29H2,1-2H3,(H2,45,46,49).

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

1-benzyl-3-[[3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 713.88 g/mol, XLogP of 7.47, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[[3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 4163911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).