1-benzyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea

C37H47N3O4 — CID 4550846

About 1-benzyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea

1-benzyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 4550846) has the molecular formula C37H47N3O4 and a molecular weight of 597.80 g/mol. Its IUPAC name is 1-benzyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea
• PubChem CID: 4550846
• Molecular Formula: C37H47N3O4
• Molecular Weight: 597.80 g/mol
• Exact Mass: 597.36
• IUPAC Name: 1-benzyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea
• SMILES: CC1C(CN2CC3(C)CC2CC(C)(C)C3)OC(c2cccc(NC(=O)NCc3ccccc3)c2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C37H47N3O4/c1-25-32(21-40-24-37(4)19-31(40)18-36(2,3)23-37)43-34(44-33(25)28-15-13-27(22-41)14-16-28)29-11-8-12-30(17-29)39-35(42)38-20-26-9-6-5-7-10-26/h5-17,25,31-34,41H,18-24H2,1-4H3,(H2,38,39,42)
• InChIKey: IWIQCOLXDFSSOV-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.80
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea?

The IUPAC name of 1-benzyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea (CID 4550846) is 1-benzyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea.

What is the SMILES notation for 1-benzyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea?

The canonical SMILES for 1-benzyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea is CC1C(CN2CC3(C)CC2CC(C)(C)C3)OC(c2cccc(NC(=O)NCc3ccccc3)c2)OC1c1ccc(CO)cc1.

What is the InChIKey of 1-benzyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea?

The InChIKey is IWIQCOLXDFSSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N3O4/c1-25-32(21-40-24-37(4)19-31(40)18-36(2,3)23-37)43-34(44-33(25)28-15-13-27(22-41)14-16-28)29-11-8-12-30(17-29)39-35(42)38-20-26-9-6-5-7-10-26/h5-17,25,31-34,41H,18-24H2,1-4H3,(H2,38,39,42).

What are the key properties of 1-benzyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea?

1-benzyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 597.80 g/mol, XLogP of 7.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 4550846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).