1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

C47H51N5O5 — CID 5001669

About 1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 5001669) has the molecular formula C47H51N5O5 and a molecular weight of 765.95 g/mol. Its IUPAC name is 1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 5001669
• Molecular Formula: C47H51N5O5
• Molecular Weight: 765.95 g/mol
• Exact Mass: 765.39
• IUPAC Name: 1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: CC1C(CN2CCC3(CC2)C(=O)NCN3c2ccccc2)OC(c2ccc(-c3cccc(CNC(=O)NCc4ccccc4)c3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C47H51N5O5/c1-33-42(30-51-25-23-47(24-26-51)45(54)50-32-52(47)41-13-6-3-7-14-41)56-44(57-43(33)38-17-15-35(31-53)16-18-38)39-21-19-37(20-22-39)40-12-8-11-36(27-40)29-49-46(55)48-28-34-9-4-2-5-10-34/h2-22,27,33,42-44,53H,23-26,28-32H2,1H3,(H,50,54)(H2,48,49,55)
• InChIKey: VMEZTZYDVZDXOP-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 115.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.95
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The IUPAC name of 1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 5001669) is 1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

What is the SMILES notation for 1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The canonical SMILES for 1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is CC1C(CN2CCC3(CC2)C(=O)NCN3c2ccccc2)OC(c2ccc(-c3cccc(CNC(=O)NCc4ccccc4)c3)cc2)OC1c1ccc(CO)cc1.

What is the InChIKey of 1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The InChIKey is VMEZTZYDVZDXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51N5O5/c1-33-42(30-51-25-23-47(24-26-51)45(54)50-32-52(47)41-13-6-3-7-14-41)56-44(57-43(33)38-17-15-35(31-53)16-18-38)39-21-19-37(20-22-39)40-12-8-11-36(27-40)29-49-46(55)48-28-34-9-4-2-5-10-34/h2-22,27,33,42-44,53H,23-26,28-32H2,1H3,(H,50,54)(H2,48,49,55).

What are the key properties of 1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 765.95 g/mol, XLogP of 7.07, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 5001669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).