4-[2-(azepane-1-carbonyl)-4-pyridinyl]piperazine-1-carbaldehyde

C17H24N4O2 — CID 109208915

IUPAC4-[2-(azepane-1-carbonyl)-4-pyridinyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2ccnc(C(=O)N3CCCCCC3)c2)CC1
InChIInChI=1S/C17H24N4O2/c22-14-19-9-11-20(12-10-19)15-5-6-18-16(13-15)17(23)21-7-3-1-2-4-8-21/h5-6,13-14H,1-4,7-12H2
InChIKeySSBHSQQNGCTUFG-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.38
Rot. Bonds3

About 4-[2-(azepane-1-carbonyl)-4-pyridinyl]piperazine-1-carbaldehyde

4-[2-(azepane-1-carbonyl)-4-pyridinyl]piperazine-1-carbaldehyde (PubChem CID 109208915) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 4-[2-(azepane-1-carbonyl)-4-pyridinyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(azepane-1-carbonyl)-4-pyridinyl]piperazine-1-carbaldehyde
PubChem CID109208915
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name4-[2-(azepane-1-carbonyl)-4-pyridinyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2ccnc(C(=O)N3CCCCCC3)c2)CC1
InChIInChI=1S/C17H24N4O2/c22-14-19-9-11-20(12-10-19)15-5-6-18-16(13-15)17(23)21-7-3-1-2-4-8-21/h5-6,13-14H,1-4,7-12H2
InChIKeySSBHSQQNGCTUFG-UHFFFAOYSA-N
XLogP1.38
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]piperazine-1-carbaldehyde
CID 109208886
(4-piperidin-1-yl-2-pyridinyl)-pyrrolidin-1-ylmethanone
CID 109203615
piperidin-1-yl-(4-pyrrolidin-1-yl-2-pyridinyl)methanone
CID 109203804
pyrrolidin-1-yl-(4-pyrrolidin-1-yl-2-pyridinyl)methanone
CID 10776780
4-[4-[4-(2-fluorophenyl)piperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 109208746
[4-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridinyl]-piperidin-1-ylmethanone
CID 109204404
azepan-1-yl-[4-(4-ethylpiperazin-1-yl)-2-pyridinyl]methanone
CID 109208613
[4-(4-ethylpiperazin-1-yl)-2-pyridinyl]-piperidin-1-ylmethanone
CID 109204371
[4-(4-pyridin-2-ylpiperazin-1-yl)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109203677
1-[4-[4-(azepan-1-yl)pyridine-2-carbonyl]piperazin-1-yl]ethanone
CID 109209058
(4-pyridin-2-ylpiperazin-1-yl)-(4-pyrrolidin-1-yl-2-pyridinyl)methanone
CID 109203865
[4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109203696

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepane-1-carbonyl)-4-pyridinyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(azepane-1-carbonyl)-4-pyridinyl]piperazine-1-carbaldehyde (CID 109208915) is 4-[2-(azepane-1-carbonyl)-4-pyridinyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(azepane-1-carbonyl)-4-pyridinyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(azepane-1-carbonyl)-4-pyridinyl]piperazine-1-carbaldehyde is O=CN1CCN(c2ccnc(C(=O)N3CCCCCC3)c2)CC1.
What is the InChIKey of 4-[2-(azepane-1-carbonyl)-4-pyridinyl]piperazine-1-carbaldehyde?
The InChIKey is SSBHSQQNGCTUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c22-14-19-9-11-20(12-10-19)15-5-6-18-16(13-15)17(23)21-7-3-1-2-4-8-21/h5-6,13-14H,1-4,7-12H2.
What are the key properties of 4-[2-(azepane-1-carbonyl)-4-pyridinyl]piperazine-1-carbaldehyde?
4-[2-(azepane-1-carbonyl)-4-pyridinyl]piperazine-1-carbaldehyde has a molecular weight of 316.40 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepane-1-carbonyl)-4-pyridinyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109208915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).