5-[4-[(1-cyclobutylpiperidin-4-yl)methyl]piperidin-1-yl]pyrazine-2-carbonyl chloride

C20H29ClN4O — CID 87612724

IUPAC5-[4-[(1-cyclobutylpiperidin-4-yl)methyl]piperidin-1-yl]pyrazine-2-carbonyl chloride
SMILESO=C(Cl)c1cnc(N2CCC(CC3CCN(C4CCC4)CC3)CC2)cn1
InChIInChI=1S/C20H29ClN4O/c21-20(26)18-13-23-19(14-22-18)25-10-6-16(7-11-25)12-15-4-8-24(9-5-15)17-2-1-3-17/h13-17H,1-12H2
InChIKeyWIRVUIBIXDSJEO-UHFFFAOYSA-N
MW376.93 g/mol
LogP3.73
Rot. Bonds5

About 5-[4-[(1-cyclobutylpiperidin-4-yl)methyl]piperidin-1-yl]pyrazine-2-carbonyl chloride

5-[4-[(1-cyclobutylpiperidin-4-yl)methyl]piperidin-1-yl]pyrazine-2-carbonyl chloride (PubChem CID 87612724) has the molecular formula C20H29ClN4O and a molecular weight of 376.93 g/mol. Its IUPAC name is 5-[4-[(1-cyclobutylpiperidin-4-yl)methyl]piperidin-1-yl]pyrazine-2-carbonyl chloride.

Molecular Properties

Compound Name5-[4-[(1-cyclobutylpiperidin-4-yl)methyl]piperidin-1-yl]pyrazine-2-carbonyl chloride
PubChem CID87612724
Molecular FormulaC20H29ClN4O
Molecular Weight376.93 g/mol
Exact Mass376.20
IUPAC Name5-[4-[(1-cyclobutylpiperidin-4-yl)methyl]piperidin-1-yl]pyrazine-2-carbonyl chloride
SMILESO=C(Cl)c1cnc(N2CCC(CC3CCN(C4CCC4)CC3)CC2)cn1
InChIInChI=1S/C20H29ClN4O/c21-20(26)18-13-23-19(14-22-18)25-10-6-16(7-11-25)12-15-4-8-24(9-5-15)17-2-1-3-17/h13-17H,1-12H2
InChIKeyWIRVUIBIXDSJEO-UHFFFAOYSA-N
XLogP3.73
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.93
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1-cyclobutylpiperidin-4-yl)methyl]piperidin-1-yl]pyrazine-2-carbonyl chloride?
The IUPAC name of 5-[4-[(1-cyclobutylpiperidin-4-yl)methyl]piperidin-1-yl]pyrazine-2-carbonyl chloride (CID 87612724) is 5-[4-[(1-cyclobutylpiperidin-4-yl)methyl]piperidin-1-yl]pyrazine-2-carbonyl chloride.
What is the SMILES notation for 5-[4-[(1-cyclobutylpiperidin-4-yl)methyl]piperidin-1-yl]pyrazine-2-carbonyl chloride?
The canonical SMILES for 5-[4-[(1-cyclobutylpiperidin-4-yl)methyl]piperidin-1-yl]pyrazine-2-carbonyl chloride is O=C(Cl)c1cnc(N2CCC(CC3CCN(C4CCC4)CC3)CC2)cn1.
What is the InChIKey of 5-[4-[(1-cyclobutylpiperidin-4-yl)methyl]piperidin-1-yl]pyrazine-2-carbonyl chloride?
The InChIKey is WIRVUIBIXDSJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN4O/c21-20(26)18-13-23-19(14-22-18)25-10-6-16(7-11-25)12-15-4-8-24(9-5-15)17-2-1-3-17/h13-17H,1-12H2.
What are the key properties of 5-[4-[(1-cyclobutylpiperidin-4-yl)methyl]piperidin-1-yl]pyrazine-2-carbonyl chloride?
5-[4-[(1-cyclobutylpiperidin-4-yl)methyl]piperidin-1-yl]pyrazine-2-carbonyl chloride has a molecular weight of 376.93 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1-cyclobutylpiperidin-4-yl)methyl]piperidin-1-yl]pyrazine-2-carbonyl chloride is sourced from PubChem (CID 87612724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).