3-[1-[[(2R,4R,5S,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C38H42N4O4 — CID 6692530

About 3-[1-[[(2R,4R,5S,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[(2R,4R,5S,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 6692530) has the molecular formula C38H42N4O4 and a molecular weight of 618.78 g/mol. Its IUPAC name is 3-[1-[[(2R,4R,5S,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[[(2R,4R,5S,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 6692530
• Molecular Formula: C38H42N4O4
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.32
• IUPAC Name: 3-[1-[[(2R,4R,5S,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: C[C@@H]1[C@H](CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)O[C@H](c2cccc(-c3cccc(CN)c3)c2)O[C@@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C38H42N4O4/c1-25-35(23-41-18-16-32(17-19-41)42-34-11-3-2-10-33(34)40-38(42)44)45-37(46-36(25)28-14-12-26(24-43)13-15-28)31-9-5-8-30(21-31)29-7-4-6-27(20-29)22-39/h2-15,20-21,25,32,35-37,43H,16-19,22-24,39H2,1H3,(H,40,44)/t25-,35+,36+,37+/m1/s1
• InChIKey: XDEDIDGMBOUKAX-LFNJSMFSSA-N
• XLogP: 6.08
• TPSA: 105.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(2R,4R,5S,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[1-[[(2R,4R,5S,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 6692530) is 3-[1-[[(2R,4R,5S,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[1-[[(2R,4R,5S,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[1-[[(2R,4R,5S,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is C[C@@H]1[C@H](CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)O[C@H](c2cccc(-c3cccc(CN)c3)c2)O[C@@H]1c1ccc(CO)cc1.

What is the InChIKey of 3-[1-[[(2R,4R,5S,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The InChIKey is XDEDIDGMBOUKAX-LFNJSMFSSA-N. The full InChI is InChI=1S/C38H42N4O4/c1-25-35(23-41-18-16-32(17-19-41)42-34-11-3-2-10-33(34)40-38(42)44)45-37(46-36(25)28-14-12-26(24-43)13-15-28)31-9-5-8-30(21-31)29-7-4-6-27(20-29)22-39/h2-15,20-21,25,32,35-37,43H,16-19,22-24,39H2,1H3,(H,40,44)/t25-,35+,36+,37+/m1/s1.

What are the key properties of 3-[1-[[(2R,4R,5S,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?

3-[1-[[(2R,4R,5S,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 618.78 g/mol, XLogP of 6.08, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[(2R,4R,5S,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 6692530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).