8-acetyl-1-(1-methyl-2-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one

C23H28N4O4 — CID 131908555

IUPAC8-acetyl-1-(1-methyl-2-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCC(=O)N1CCCN(C(=O)c2cccn(C)c2=O)CCNC(=O)CC1c1ccccc1
InChIInChI=1S/C23H28N4O4/c1-17(28)27-14-7-13-26(23(31)19-10-6-12-25(2)22(19)30)15-11-24-21(29)16-20(27)18-8-4-3-5-9-18/h3-6,8-10,12,20H,7,11,13-16H2,1-2H3,(H,24,29)
InChIKeyONCVJLIDIDTFJV-UHFFFAOYSA-N
MW424.50 g/mol
LogP1.33
Rot. Bonds2

About 8-acetyl-1-(1-methyl-2-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one

8-acetyl-1-(1-methyl-2-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one (PubChem CID 131908555) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 8-acetyl-1-(1-methyl-2-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name8-acetyl-1-(1-methyl-2-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
PubChem CID131908555
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name8-acetyl-1-(1-methyl-2-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCC(=O)N1CCCN(C(=O)c2cccn(C)c2=O)CCNC(=O)CC1c1ccccc1
InChIInChI=1S/C23H28N4O4/c1-17(28)27-14-7-13-26(23(31)19-10-6-12-25(2)22(19)30)15-11-24-21(29)16-20(27)18-8-4-3-5-9-18/h3-6,8-10,12,20H,7,11,13-16H2,1-2H3,(H,24,29)
InChIKeyONCVJLIDIDTFJV-UHFFFAOYSA-N
XLogP1.33
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-acetyl-1-(1-methyl-2-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-acetyl-1-(1-methyl-6-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 131902123
8-acetyl-7-phenyl-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-1,4,8-triazacycloundecan-5-one
CID 131891166
8-acetyl-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 131898592
8-acetyl-1-(6-methoxyhexanoyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 131899906
8-(cyclopropanecarbonyl)-1-(5-methylpyrazine-2-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110201845
8-(cyclopropanecarbonyl)-1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110201849
8-(cyclopropanecarbonyl)-1-(6-methoxypyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110201844
3-[(3R)-3-hydroxypiperidine-1-carbonyl]-1-methylpyridin-2-one
CID 129470841
3-[(3R)-3-aminopiperidine-1-carbonyl]-1-methylpyridin-2-one
CID 129493140
1-[4-(2-methylbenzoyl)-2-phenylpiperazin-1-yl]ethanone
CID 110109594
1-methyl-3-(2-pyridin-3-ylpiperazine-1-carbonyl)pyridin-2-one
CID 120729469
3-[(2R)-4-methyl-2-phenylpiperazine-1-carbonyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyridin-2-one
CID 92635252

Frequently Asked Questions

What is the IUPAC name of 8-acetyl-1-(1-methyl-2-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 8-acetyl-1-(1-methyl-2-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one (CID 131908555) is 8-acetyl-1-(1-methyl-2-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 8-acetyl-1-(1-methyl-2-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 8-acetyl-1-(1-methyl-2-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one is CC(=O)N1CCCN(C(=O)c2cccn(C)c2=O)CCNC(=O)CC1c1ccccc1.
What is the InChIKey of 8-acetyl-1-(1-methyl-2-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one?
The InChIKey is ONCVJLIDIDTFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-17(28)27-14-7-13-26(23(31)19-10-6-12-25(2)22(19)30)15-11-24-21(29)16-20(27)18-8-4-3-5-9-18/h3-6,8-10,12,20H,7,11,13-16H2,1-2H3,(H,24,29).
What are the key properties of 8-acetyl-1-(1-methyl-2-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one?
8-acetyl-1-(1-methyl-2-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one has a molecular weight of 424.50 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-1-(1-methyl-2-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 131908555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).