4-[5-(azepane-1-carbonyl)pyrazin-2-yl]piperazine-1-carbaldehyde

C16H23N5O2 — CID 109278935

IUPAC4-[5-(azepane-1-carbonyl)pyrazin-2-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2cnc(C(=O)N3CCCCCC3)cn2)CC1
InChIInChI=1S/C16H23N5O2/c22-13-19-7-9-20(10-8-19)15-12-17-14(11-18-15)16(23)21-5-3-1-2-4-6-21/h11-13H,1-10H2
InChIKeyTUKXFAIZFJTMEC-UHFFFAOYSA-N
MW317.39 g/mol
LogP0.77
Rot. Bonds3

About 4-[5-(azepane-1-carbonyl)pyrazin-2-yl]piperazine-1-carbaldehyde

4-[5-(azepane-1-carbonyl)pyrazin-2-yl]piperazine-1-carbaldehyde (PubChem CID 109278935) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-[5-(azepane-1-carbonyl)pyrazin-2-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-(azepane-1-carbonyl)pyrazin-2-yl]piperazine-1-carbaldehyde
PubChem CID109278935
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name4-[5-(azepane-1-carbonyl)pyrazin-2-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2cnc(C(=O)N3CCCCCC3)cn2)CC1
InChIInChI=1S/C16H23N5O2/c22-13-19-7-9-20(10-8-19)15-12-17-14(11-18-15)16(23)21-5-3-1-2-4-6-21/h11-13H,1-10H2
InChIKeyTUKXFAIZFJTMEC-UHFFFAOYSA-N
XLogP0.77
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pyrazine-2-carbonyl]piperazine-1-carbaldehyde
CID 109278769
[5-(4-phenylpiperazin-1-yl)pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 109273545
[5-(4-pyrimidin-2-ylpiperazin-1-yl)pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 109273565
[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 109273513
azepan-1-yl-[5-(4-benzylpiperazin-1-yl)pyrazin-2-yl]methanone
CID 109285483
4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345763
4-[2-(azepane-1-carbonyl)-4-pyridinyl]piperazine-1-carbaldehyde
CID 109208915
[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 109273559
5-(pyrrolidine-1-carbonyl)pyrazine-2-carboxylic acid
CID 117213082
3,4-dihydro-1H-isoquinolin-2-yl-(5-piperidin-1-ylpyrazin-2-yl)methanone
CID 109274481
[5-(azepan-1-yl)pyrazin-2-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 109286464
morpholin-4-yl-[5-(4-phenylpiperazin-1-yl)pyrazin-2-yl]methanone
CID 109276422

Frequently Asked Questions

What is the IUPAC name of 4-[5-(azepane-1-carbonyl)pyrazin-2-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[5-(azepane-1-carbonyl)pyrazin-2-yl]piperazine-1-carbaldehyde (CID 109278935) is 4-[5-(azepane-1-carbonyl)pyrazin-2-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[5-(azepane-1-carbonyl)pyrazin-2-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[5-(azepane-1-carbonyl)pyrazin-2-yl]piperazine-1-carbaldehyde is O=CN1CCN(c2cnc(C(=O)N3CCCCCC3)cn2)CC1.
What is the InChIKey of 4-[5-(azepane-1-carbonyl)pyrazin-2-yl]piperazine-1-carbaldehyde?
The InChIKey is TUKXFAIZFJTMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c22-13-19-7-9-20(10-8-19)15-12-17-14(11-18-15)16(23)21-5-3-1-2-4-6-21/h11-13H,1-10H2.
What are the key properties of 4-[5-(azepane-1-carbonyl)pyrazin-2-yl]piperazine-1-carbaldehyde?
4-[5-(azepane-1-carbonyl)pyrazin-2-yl]piperazine-1-carbaldehyde has a molecular weight of 317.39 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(azepane-1-carbonyl)pyrazin-2-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109278935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).