N-(3-acetylphenyl)-2-[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]acetamide

C41H44N4O6 — CID 5101176

About N-(3-acetylphenyl)-2-[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]acetamide

N-(3-acetylphenyl)-2-[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]acetamide (PubChem CID 5101176) has the molecular formula C41H44N4O6 and a molecular weight of 688.82 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[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]acetamide.

Molecular Properties

• Compound Name: N-(3-acetylphenyl)-2-[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]acetamide
• PubChem CID: 5101176
• Molecular Formula: C41H44N4O6
• Molecular Weight: 688.82 g/mol
• Exact Mass: 688.33
• IUPAC Name: N-(3-acetylphenyl)-2-[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]acetamide
• SMILES: CC(=O)c1cccc(NC(=O)Cc2ccc(C3OC(CN4CCC5(CC4)C(=O)NCN5c4ccccc4)CC(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C41H44N4O6/c1-28(47)33-6-5-7-34(23-33)43-38(48)22-29-10-16-32(17-11-29)39-50-36(24-37(51-39)31-14-12-30(26-46)13-15-31)25-44-20-18-41(19-21-44)40(49)42-27-45(41)35-8-3-2-4-9-35/h2-17,23,36-37,39,46H,18-22,24-27H2,1H3,(H,42,49)(H,43,48)
• InChIKey: XXBNWPYRUHIPRB-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.82
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[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]acetamide?

The IUPAC name of N-(3-acetylphenyl)-2-[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]acetamide (CID 5101176) is N-(3-acetylphenyl)-2-[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]acetamide.

What is the SMILES notation for N-(3-acetylphenyl)-2-[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]acetamide?

The canonical SMILES for N-(3-acetylphenyl)-2-[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]acetamide is CC(=O)c1cccc(NC(=O)Cc2ccc(C3OC(CN4CCC5(CC4)C(=O)NCN5c4ccccc4)CC(c4ccc(CO)cc4)O3)cc2)c1.

What is the InChIKey of N-(3-acetylphenyl)-2-[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]acetamide?

The InChIKey is XXBNWPYRUHIPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N4O6/c1-28(47)33-6-5-7-34(23-33)43-38(48)22-29-10-16-32(17-11-29)39-50-36(24-37(51-39)31-14-12-30(26-46)13-15-31)25-44-20-18-41(19-21-44)40(49)42-27-45(41)35-8-3-2-4-9-35/h2-17,23,36-37,39,46H,18-22,24-27H2,1H3,(H,42,49)(H,43,48).

What are the key properties of N-(3-acetylphenyl)-2-[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]acetamide?

N-(3-acetylphenyl)-2-[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]acetamide has a molecular weight of 688.82 g/mol, XLogP of 5.54, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetylphenyl)-2-[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]acetamide is sourced from PubChem (CID 5101176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).