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

C46H49N5O5 — CID 4076975

About 1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-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]-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 4076975) has the molecular formula C46H49N5O5 and a molecular weight of 751.93 g/mol. Its IUPAC name is 1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-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]-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: 4076975
• Molecular Formula: C46H49N5O5
• Molecular Weight: 751.93 g/mol
• Exact Mass: 751.37
• IUPAC Name: 1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-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: O=C(NCc1ccccc1)NCc1cccc(-c2ccc(C3OC(CN4CCC5(CC4)C(=O)NCN5c4ccccc4)CC(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C46H49N5O5/c52-31-34-14-16-37(17-15-34)42-27-41(30-50-24-22-46(23-25-50)44(53)49-32-51(46)40-12-5-2-6-13-40)55-43(56-42)38-20-18-36(19-21-38)39-11-7-10-35(26-39)29-48-45(54)47-28-33-8-3-1-4-9-33/h1-21,26,41-43,52H,22-25,27-32H2,(H,49,53)(H2,47,48,54)
• InChIKey: RVYTYUKQJFSCCY-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 115.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.93
LogP ≤ 5	6.82
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]-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]-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 4076975) is 1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-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]-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]-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 O=C(NCc1ccccc1)NCc1cccc(-c2ccc(C3OC(CN4CCC5(CC4)C(=O)NCN5c4ccccc4)CC(c4ccc(CO)cc4)O3)cc2)c1.

What is the InChIKey of 1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-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 RVYTYUKQJFSCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49N5O5/c52-31-34-14-16-37(17-15-34)42-27-41(30-50-24-22-46(23-25-50)44(53)49-32-51(46)40-12-5-2-6-13-40)55-43(56-42)38-20-18-36(19-21-38)39-11-7-10-35(26-39)29-48-45(54)47-28-33-8-3-1-4-9-33/h1-21,26,41-43,52H,22-25,27-32H2,(H,49,53)(H2,47,48,54).

What are the key properties of 1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-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]-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 751.93 g/mol, XLogP of 6.82, 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]-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 4076975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).