1-methyl-7-oxo-2-(3-propylimidazol-4-yl)azepane-3-carboxylic acid

C14H21N3O3 — CID 66131567

IUPAC1-methyl-7-oxo-2-(3-propylimidazol-4-yl)azepane-3-carboxylic acid
SMILESCCCn1cncc1C1C(C(=O)O)CCCC(=O)N1C
InChIInChI=1S/C14H21N3O3/c1-3-7-17-9-15-8-11(17)13-10(14(19)20)5-4-6-12(18)16(13)2/h8-10,13H,3-7H2,1-2H3,(H,19,20)
InChIKeyQPNQRUOSOUGDGK-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.68
Rot. Bonds4

About 1-methyl-7-oxo-2-(3-propylimidazol-4-yl)azepane-3-carboxylic acid

1-methyl-7-oxo-2-(3-propylimidazol-4-yl)azepane-3-carboxylic acid (PubChem CID 66131567) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-methyl-7-oxo-2-(3-propylimidazol-4-yl)azepane-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-7-oxo-2-(3-propylimidazol-4-yl)azepane-3-carboxylic acid
PubChem CID66131567
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name1-methyl-7-oxo-2-(3-propylimidazol-4-yl)azepane-3-carboxylic acid
SMILESCCCn1cncc1C1C(C(=O)O)CCCC(=O)N1C
InChIInChI=1S/C14H21N3O3/c1-3-7-17-9-15-8-11(17)13-10(14(19)20)5-4-6-12(18)16(13)2/h8-10,13H,3-7H2,1-2H3,(H,19,20)
InChIKeyQPNQRUOSOUGDGK-UHFFFAOYSA-N
XLogP1.68
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-amino-1-(2-methylpropyl)-7-(3-propylimidazol-4-yl)azepan-2-one
CID 66129381
4-amino-1-methyl-5-(3-propylimidazol-4-yl)pyrrolidin-2-one
CID 66129776
6-amino-7-(3-ethylimidazol-4-yl)-1-propylazepan-2-one
CID 66133666
3-(3-ethylimidazol-4-yl)-4-methyl-5-oxomorpholine-2-carboxylic acid
CID 66135506
1-ethyl-7-oxo-2-(2-propylpyrazol-3-yl)azepane-3-carboxylic acid
CID 114557657
5-(3-propylimidazol-4-yl)oxolan-2-one
CID 103439721
2-(4-methyl-1,3-thiazol-2-yl)-7-oxo-1-propylazepane-3-carboxylic acid
CID 104771717
1-methyl-5-oxo-2-(2-propylpyrazol-3-yl)pyrrolidine-3-carboxylic acid
CID 114557617
2-(4,5-dibromothiophen-2-yl)-1-methyl-7-oxoazepane-3-carboxylic acid
CID 102844511
5-(oxiran-2-yl)-1-propylimidazole
CID 66130060
2-(3-methylimidazol-4-yl)-6-oxo-1-propylpiperidine-3-carboxamide
CID 122360024
2-cyclopentyl-1-(3-propylimidazol-4-yl)ethanol
CID 66129443

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-oxo-2-(3-propylimidazol-4-yl)azepane-3-carboxylic acid?
The IUPAC name of 1-methyl-7-oxo-2-(3-propylimidazol-4-yl)azepane-3-carboxylic acid (CID 66131567) is 1-methyl-7-oxo-2-(3-propylimidazol-4-yl)azepane-3-carboxylic acid.
What is the SMILES notation for 1-methyl-7-oxo-2-(3-propylimidazol-4-yl)azepane-3-carboxylic acid?
The canonical SMILES for 1-methyl-7-oxo-2-(3-propylimidazol-4-yl)azepane-3-carboxylic acid is CCCn1cncc1C1C(C(=O)O)CCCC(=O)N1C.
What is the InChIKey of 1-methyl-7-oxo-2-(3-propylimidazol-4-yl)azepane-3-carboxylic acid?
The InChIKey is QPNQRUOSOUGDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-3-7-17-9-15-8-11(17)13-10(14(19)20)5-4-6-12(18)16(13)2/h8-10,13H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 1-methyl-7-oxo-2-(3-propylimidazol-4-yl)azepane-3-carboxylic acid?
1-methyl-7-oxo-2-(3-propylimidazol-4-yl)azepane-3-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-oxo-2-(3-propylimidazol-4-yl)azepane-3-carboxylic acid is sourced from PubChem (CID 66131567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).