2-[acetyl-[1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)azepan-4-yl]amino]acetic acid

C18H25N3O5 — CID 120606347

IUPAC2-[acetyl-[1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)C1CCCN(C(=O)c2c(C)cc(C)[nH]c2=O)CC1
InChIInChI=1S/C18H25N3O5/c1-11-9-12(2)19-17(25)16(11)18(26)20-7-4-5-14(6-8-20)21(13(3)22)10-15(23)24/h9,14H,4-8,10H2,1-3H3,(H,19,25)(H,23,24)
InChIKeyYBGFSVAICOIDFX-UHFFFAOYSA-N
MW363.41 g/mol
LogP0.92
Rot. Bonds4

About 2-[acetyl-[1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)azepan-4-yl]amino]acetic acid

2-[acetyl-[1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)azepan-4-yl]amino]acetic acid (PubChem CID 120606347) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is 2-[acetyl-[1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)azepan-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[acetyl-[1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)azepan-4-yl]amino]acetic acid
PubChem CID120606347
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name2-[acetyl-[1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)C1CCCN(C(=O)c2c(C)cc(C)[nH]c2=O)CC1
InChIInChI=1S/C18H25N3O5/c1-11-9-12(2)19-17(25)16(11)18(26)20-7-4-5-14(6-8-20)21(13(3)22)10-15(23)24/h9,14H,4-8,10H2,1-3H3,(H,19,25)(H,23,24)
InChIKeyYBGFSVAICOIDFX-UHFFFAOYSA-N
XLogP0.92
TPSA110.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)piperidin-3-yl]acetic acid
CID 62691283
2-[acetyl-[(4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)azepan-4-yl]amino]acetic acid
CID 129333193
3-[3-[benzyl(methyl)amino]pyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
CID 75375735
2-[acetyl-[1-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)azepan-4-yl]amino]acetic acid
CID 128968581
2-[acetyl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)azepan-4-yl]amino]acetic acid
CID 129008295
2-[acetyl-[(4R)-1-(5-fluoropyridine-3-carbonyl)azepan-4-yl]amino]acetic acid
CID 129352721
2-[acetyl-[(4R)-1-[3-(methoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid
CID 129342522
3-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
CID 163306352
2-[acetyl-[(4S)-1-(2-cyclopentylacetyl)azepan-4-yl]amino]acetic acid
CID 129468615
2-[acetyl-[1-[2-methyl-2-(2-methylphenyl)propanoyl]azepan-4-yl]amino]acetic acid
CID 120606341
2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)azepan-4-yl]acetic acid
CID 120950036
4-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-1-methylpiperazine-2-carboxylic acid
CID 56705242

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)azepan-4-yl]amino]acetic acid?
The IUPAC name of 2-[acetyl-[1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)azepan-4-yl]amino]acetic acid (CID 120606347) is 2-[acetyl-[1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)azepan-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[acetyl-[1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)azepan-4-yl]amino]acetic acid?
The canonical SMILES for 2-[acetyl-[1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)azepan-4-yl]amino]acetic acid is CC(=O)N(CC(=O)O)C1CCCN(C(=O)c2c(C)cc(C)[nH]c2=O)CC1.
What is the InChIKey of 2-[acetyl-[1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)azepan-4-yl]amino]acetic acid?
The InChIKey is YBGFSVAICOIDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-11-9-12(2)19-17(25)16(11)18(26)20-7-4-5-14(6-8-20)21(13(3)22)10-15(23)24/h9,14H,4-8,10H2,1-3H3,(H,19,25)(H,23,24).
What are the key properties of 2-[acetyl-[1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)azepan-4-yl]amino]acetic acid?
2-[acetyl-[1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)azepan-4-yl]amino]acetic acid has a molecular weight of 363.41 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)azepan-4-yl]amino]acetic acid is sourced from PubChem (CID 120606347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).