8-acetyl-1-(1-methyl-6-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one

C23H28N4O4 — CID 131902123

IUPAC8-acetyl-1-(1-methyl-6-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCC(=O)N1CCCN(C(=O)c2ccc(=O)n(C)c2)CCNC(=O)CC1c1ccccc1
InChIInChI=1S/C23H28N4O4/c1-17(28)27-13-6-12-26(23(31)19-9-10-22(30)25(2)16-19)14-11-24-21(29)15-20(27)18-7-4-3-5-8-18/h3-5,7-10,16,20H,6,11-15H2,1-2H3,(H,24,29)
InChIKeyPKTJBUHZUWBKIA-UHFFFAOYSA-N
MW424.50 g/mol
LogP1.33
Rot. Bonds2

About 8-acetyl-1-(1-methyl-6-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one

8-acetyl-1-(1-methyl-6-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one (PubChem CID 131902123) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 8-acetyl-1-(1-methyl-6-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name8-acetyl-1-(1-methyl-6-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
PubChem CID131902123
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name8-acetyl-1-(1-methyl-6-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCC(=O)N1CCCN(C(=O)c2ccc(=O)n(C)c2)CCNC(=O)CC1c1ccccc1
InChIInChI=1S/C23H28N4O4/c1-17(28)27-13-6-12-26(23(31)19-9-10-22(30)25(2)16-19)14-11-24-21(29)15-20(27)18-7-4-3-5-8-18/h3-5,7-10,16,20H,6,11-15H2,1-2H3,(H,24,29)
InChIKeyPKTJBUHZUWBKIA-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

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Related Compounds

8-acetyl-1-(1-methyl-2-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 131908555
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-(6-methoxypyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110201844
8-acetyl-7-phenyl-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-1,4,8-triazacycloundecan-5-one
CID 131891166
8-(cyclopropanecarbonyl)-1-(5-methylpyrazine-2-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110201845
5-[2-(4-fluorophenyl)piperidine-1-carbonyl]-1-methylpyridin-2-one
CID 70770514
8-(cyclopropanecarbonyl)-1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110201849
1-methyl-5-[(4S)-4-methylazepane-1-carbonyl]pyridin-2-one
CID 95591235
(7S)-1-[4-[(R)-methylsulfinyl]benzoyl]-7-phenyl-1,4-diazepan-5-one
CID 95141444
4-[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]benzonitrile
CID 110201897
1-(6-methoxypyridine-3-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110201995

Frequently Asked Questions

What is the IUPAC name of 8-acetyl-1-(1-methyl-6-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 8-acetyl-1-(1-methyl-6-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one (CID 131902123) is 8-acetyl-1-(1-methyl-6-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 8-acetyl-1-(1-methyl-6-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 8-acetyl-1-(1-methyl-6-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one is CC(=O)N1CCCN(C(=O)c2ccc(=O)n(C)c2)CCNC(=O)CC1c1ccccc1.
What is the InChIKey of 8-acetyl-1-(1-methyl-6-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one?
The InChIKey is PKTJBUHZUWBKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-17(28)27-13-6-12-26(23(31)19-9-10-22(30)25(2)16-19)14-11-24-21(29)15-20(27)18-7-4-3-5-8-18/h3-5,7-10,16,20H,6,11-15H2,1-2H3,(H,24,29).
What are the key properties of 8-acetyl-1-(1-methyl-6-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one?
8-acetyl-1-(1-methyl-6-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-6-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 131902123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).