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

C31H43N3O4 — CID 6695778

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

1-ethyl-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 6695778) has the molecular formula C31H43N3O4 and a molecular weight of 521.70 g/mol. Its IUPAC name is 1-ethyl-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-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-ethyl-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea
• PubChem CID: 6695778
• Molecular Formula: C31H43N3O4
• Molecular Weight: 521.70 g/mol
• Exact Mass: 521.33
• IUPAC Name: 1-ethyl-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea
• SMILES: CCNC(=O)Nc1cccc([C@@H]2O[C@H](CN3CC4(C)CC3CC(C)(C)C4)C[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C31H43N3O4/c1-5-32-29(36)33-24-8-6-7-23(13-24)28-37-26(14-27(38-28)22-11-9-21(18-35)10-12-22)17-34-20-31(4)16-25(34)15-30(2,3)19-31/h6-13,25-28,35H,5,14-20H2,1-4H3,(H2,32,33,36)/t25?,26-,27+,28+,31?/m0/s1
• InChIKey: JLLRNRWNCSLDDX-LTNUXSACSA-N
• XLogP: 5.77
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.70
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-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-ethyl-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea (CID 6695778) is 1-ethyl-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-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-ethyl-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-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-ethyl-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea is CCNC(=O)Nc1cccc([C@@H]2O[C@H](CN3CC4(C)CC3CC(C)(C)C4)C[C@H](c3ccc(CO)cc3)O2)c1.

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

The InChIKey is JLLRNRWNCSLDDX-LTNUXSACSA-N. The full InChI is InChI=1S/C31H43N3O4/c1-5-32-29(36)33-24-8-6-7-23(13-24)28-37-26(14-27(38-28)22-11-9-21(18-35)10-12-22)17-34-20-31(4)16-25(34)15-30(2,3)19-31/h6-13,25-28,35H,5,14-20H2,1-4H3,(H2,32,33,36)/t25?,26-,27+,28+,31?/m0/s1.

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

1-ethyl-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-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 521.70 g/mol, XLogP of 5.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-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 6695778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).