2-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid

C14H22N4O3 — CID 62938921

IUPAC2-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid
SMILESCC(C)n1ccnc(N2CCCN(CC(=O)O)CC2)c1=O
InChIInChI=1S/C14H22N4O3/c1-11(2)18-7-4-15-13(14(18)21)17-6-3-5-16(8-9-17)10-12(19)20/h4,7,11H,3,5-6,8-10H2,1-2H3,(H,19,20)
InChIKeyHGQULIPPPRSRHG-UHFFFAOYSA-N
MW294.36 g/mol
LogP0.42
Rot. Bonds4

About 2-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid

2-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 62938921) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid
PubChem CID62938921
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name2-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid
SMILESCC(C)n1ccnc(N2CCCN(CC(=O)O)CC2)c1=O
InChIInChI=1S/C14H22N4O3/c1-11(2)18-7-4-15-13(14(18)21)17-6-3-5-16(8-9-17)10-12(19)20/h4,7,11H,3,5-6,8-10H2,1-2H3,(H,19,20)
InChIKeyHGQULIPPPRSRHG-UHFFFAOYSA-N
XLogP0.42
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid 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

3-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperazin-1-yl]propanoic acid
CID 62939431
2-[4-(4-tert-butyl-3-oxopyrazin-2-yl)piperazin-1-yl]acetic acid
CID 62939430
3-ethyl-1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-3-carboxylic acid
CID 63136577
3-[4-(1-aminopropan-2-yl)piperazin-1-yl]-1-propan-2-ylpyrazin-2-one
CID 63339161
3-[4-(1-hydroxyethyl)piperidin-1-yl]-1-propan-2-ylpyrazin-2-one
CID 106837230
1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-3-carbaldehyde
CID 62927336
2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]acetic acid
CID 62823957
3-[4-[1-(ethylamino)ethyl]piperidin-1-yl]-1-propan-2-ylpyrazin-2-one
CID 63854063
3-[3-[1-(ethylamino)ethyl]piperidin-1-yl]-1-propan-2-ylpyrazin-2-one
CID 63853001
3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propan-2-ylpyrazin-2-one
CID 80679392
2-(4-propan-2-yl-1,4-diazepan-1-yl)acetic acid
CID 62823989
3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-ethylpyrazin-2-one
CID 55219868

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid (CID 62938921) is 2-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid is CC(C)n1ccnc(N2CCCN(CC(=O)O)CC2)c1=O.
What is the InChIKey of 2-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is HGQULIPPPRSRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-11(2)18-7-4-15-13(14(18)21)17-6-3-5-16(8-9-17)10-12(19)20/h4,7,11H,3,5-6,8-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 294.36 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62938921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).