4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)-1H-imidazole-5-carboxylic acid

C11H14N4O4 — CID 102888664

IUPAC4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)-1H-imidazole-5-carboxylic acid
SMILESCN1CCCN(C(=O)c2nc[nH]c2C(=O)O)CC1=O
InChIInChI=1S/C11H14N4O4/c1-14-3-2-4-15(5-7(14)16)10(17)8-9(11(18)19)13-6-12-8/h6H,2-5H2,1H3,(H,12,13)(H,18,19)
InChIKeyYNESVULXOJLLBK-UHFFFAOYSA-N
MW266.26 g/mol
LogP-0.59
Rot. Bonds2

About 4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)-1H-imidazole-5-carboxylic acid

4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)-1H-imidazole-5-carboxylic acid (PubChem CID 102888664) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is 4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)-1H-imidazole-5-carboxylic acid
PubChem CID102888664
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Name4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)-1H-imidazole-5-carboxylic acid
SMILESCN1CCCN(C(=O)c2nc[nH]c2C(=O)O)CC1=O
InChIInChI=1S/C11H14N4O4/c1-14-3-2-4-15(5-7(14)16)10(17)8-9(11(18)19)13-6-12-8/h6H,2-5H2,1H3,(H,12,13)(H,18,19)
InChIKeyYNESVULXOJLLBK-UHFFFAOYSA-N
XLogP-0.59
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3S)-3-hydroxypiperidine-1-carbonyl]-1H-imidazole-5-carboxylic acid
CID 107214962
4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid
CID 102891640
4-(1H-indazole-3-carbonyl)-1-methyl-1,4-diazepan-2-one
CID 102847847
1-methyl-4-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-2-one
CID 102847836
2-[2-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrol-1-yl]acetic acid
CID 102891658
4-(2-hydrazinylpyridine-4-carbonyl)-1-methyl-1,4-diazepan-2-one
CID 102892680
4-(2-chloropyridine-3-carbonyl)-1-methyl-1,4-diazepan-2-one
CID 102848032
1-methyl-4-(pyrrolidine-1-carbonyl)-1,4-diazepan-2-one
CID 102847763
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1H-imidazole-5-carboxylic acid
CID 107453672
4-(4-aminopyridine-2-carbonyl)-1-methyl-1,4-diazepan-2-one
CID 102892425
4-[3-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1-methyl-1,4-diazepan-2-one
CID 107523333
4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-imidazole-5-carboxylic acid
CID 112624735

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)-1H-imidazole-5-carboxylic acid (CID 102888664) is 4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)-1H-imidazole-5-carboxylic acid is CN1CCCN(C(=O)c2nc[nH]c2C(=O)O)CC1=O.
What is the InChIKey of 4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)-1H-imidazole-5-carboxylic acid?
The InChIKey is YNESVULXOJLLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4/c1-14-3-2-4-15(5-7(14)16)10(17)8-9(11(18)19)13-6-12-8/h6H,2-5H2,1H3,(H,12,13)(H,18,19).
What are the key properties of 4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)-1H-imidazole-5-carboxylic acid?
4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)-1H-imidazole-5-carboxylic acid has a molecular weight of 266.26 g/mol, XLogP of -0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 102888664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).