1-benzyl-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]urea

C40H45N5O5 — CID 4092269

About 1-benzyl-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]urea

1-benzyl-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]urea (PubChem CID 4092269) has the molecular formula C40H45N5O5 and a molecular weight of 675.83 g/mol. Its IUPAC name is 1-benzyl-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]urea.

Molecular Properties

• Compound Name: 1-benzyl-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]urea
• PubChem CID: 4092269
• Molecular Formula: C40H45N5O5
• Molecular Weight: 675.83 g/mol
• Exact Mass: 675.34
• IUPAC Name: 1-benzyl-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]urea
• SMILES: CC1C(CN2CCC3(CC2)C(=O)NCN3c2ccccc2)OC(c2ccc(NC(=O)NCc3ccccc3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C40H45N5O5/c1-28-35(25-44-22-20-40(21-23-44)38(47)42-27-45(40)34-10-6-3-7-11-34)49-37(50-36(28)31-14-12-30(26-46)13-15-31)32-16-18-33(19-17-32)43-39(48)41-24-29-8-4-2-5-9-29/h2-19,28,35-37,46H,20-27H2,1H3,(H,42,47)(H2,41,43,48)
• InChIKey: ZTOBBAMEOBLGDX-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 115.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.83
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-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]urea?

The IUPAC name of 1-benzyl-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]urea (CID 4092269) is 1-benzyl-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]urea.

What is the SMILES notation for 1-benzyl-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]urea?

The canonical SMILES for 1-benzyl-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]urea is CC1C(CN2CCC3(CC2)C(=O)NCN3c2ccccc2)OC(c2ccc(NC(=O)NCc3ccccc3)cc2)OC1c1ccc(CO)cc1.

What is the InChIKey of 1-benzyl-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]urea?

The InChIKey is ZTOBBAMEOBLGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N5O5/c1-28-35(25-44-22-20-40(21-23-44)38(47)42-27-45(40)34-10-6-3-7-11-34)49-37(50-36(28)31-14-12-30(26-46)13-15-31)32-16-18-33(19-17-32)43-39(48)41-24-29-8-4-2-5-9-29/h2-19,28,35-37,46H,20-27H2,1H3,(H,42,47)(H2,41,43,48).

What are the key properties of 1-benzyl-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]urea?

1-benzyl-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]urea has a molecular weight of 675.83 g/mol, XLogP of 5.72, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-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]urea is sourced from PubChem (CID 4092269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).