1-(1-adamantyl)-3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea

C41H49N5O5 — CID 6708219

About 1-(1-adamantyl)-3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea

1-(1-adamantyl)-3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 6708219) has the molecular formula C41H49N5O5 and a molecular weight of 691.87 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea
• PubChem CID: 6708219
• Molecular Formula: C41H49N5O5
• Molecular Weight: 691.87 g/mol
• Exact Mass: 691.37
• IUPAC Name: 1-(1-adamantyl)-3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea
• SMILES: O=C(Nc1ccc([C@H]2O[C@@H](CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C41H49N5O5/c47-25-26-5-7-30(8-6-26)37-20-34(24-45-15-13-33(14-16-45)46-36-4-2-1-3-35(36)43-40(46)49)50-38(51-37)31-9-11-32(12-10-31)42-39(48)44-41-21-27-17-28(22-41)19-29(18-27)23-41/h1-12,27-29,33-34,37-38,47H,13-25H2,(H,43,49)(H2,42,44,48)/t27?,28?,29?,34-,37+,38+,41?/m1/s1
• InChIKey: SWIZWSPSIDBKLG-KYAIQFAPSA-N
• XLogP: 6.79
• TPSA: 120.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.87
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea?

The IUPAC name of 1-(1-adamantyl)-3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea (CID 6708219) is 1-(1-adamantyl)-3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea.

What is the SMILES notation for 1-(1-adamantyl)-3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea?

The canonical SMILES for 1-(1-adamantyl)-3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea is O=C(Nc1ccc([C@H]2O[C@@H](CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 1-(1-adamantyl)-3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea?

The InChIKey is SWIZWSPSIDBKLG-KYAIQFAPSA-N. The full InChI is InChI=1S/C41H49N5O5/c47-25-26-5-7-30(8-6-26)37-20-34(24-45-15-13-33(14-16-45)46-36-4-2-1-3-35(36)43-40(46)49)50-38(51-37)31-9-11-32(12-10-31)42-39(48)44-41-21-27-17-28(22-41)19-29(18-27)23-41/h1-12,27-29,33-34,37-38,47H,13-25H2,(H,43,49)(H2,42,44,48)/t27?,28?,29?,34-,37+,38+,41?/m1/s1.

What are the key properties of 1-(1-adamantyl)-3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea?

1-(1-adamantyl)-3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 691.87 g/mol, XLogP of 6.79, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 6708219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).