1-benzyl-3-[[3-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

C44H46ClN3O5 — CID 6703455

About 1-benzyl-3-[[3-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

1-benzyl-3-[[3-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 6703455) has the molecular formula C44H46ClN3O5 and a molecular weight of 732.32 g/mol. Its IUPAC name is 1-benzyl-3-[[3-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[[3-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 6703455
• Molecular Formula: C44H46ClN3O5
• Molecular Weight: 732.32 g/mol
• Exact Mass: 731.31
• IUPAC Name: 1-benzyl-3-[[3-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: O=C(NCc1ccccc1)NCc1cccc(-c2cccc([C@H]3O[C@@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C44H46ClN3O5/c45-39-18-16-38(17-19-39)44(51)20-22-48(23-21-44)29-40-26-41(34-14-12-32(30-49)13-15-34)53-42(52-40)37-11-5-10-36(25-37)35-9-4-8-33(24-35)28-47-43(50)46-27-31-6-2-1-3-7-31/h1-19,24-25,40-42,49,51H,20-23,26-30H2,(H2,46,47,50)/t40-,41+,42+/m1/s1
• InChIKey: CDPSNKUHCOEZNB-IWSHAHEXSA-N
• XLogP: 8.03
• TPSA: 103.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.32
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[3-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The IUPAC name of 1-benzyl-3-[[3-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 6703455) is 1-benzyl-3-[[3-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-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-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The canonical SMILES for 1-benzyl-3-[[3-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is O=C(NCc1ccccc1)NCc1cccc(-c2cccc([C@H]3O[C@@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1.

What is the InChIKey of 1-benzyl-3-[[3-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The InChIKey is CDPSNKUHCOEZNB-IWSHAHEXSA-N. The full InChI is InChI=1S/C44H46ClN3O5/c45-39-18-16-38(17-19-39)44(51)20-22-48(23-21-44)29-40-26-41(34-14-12-32(30-49)13-15-34)53-42(52-40)37-11-5-10-36(25-37)35-9-4-8-33(24-35)28-47-43(50)46-27-31-6-2-1-3-7-31/h1-19,24-25,40-42,49,51H,20-23,26-30H2,(H2,46,47,50)/t40-,41+,42+/m1/s1.

What are the key properties of 1-benzyl-3-[[3-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

1-benzyl-3-[[3-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 732.32 g/mol, XLogP of 8.03, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[[3-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 6703455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).