3-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-3-azabicyclo[3.2.1]octane-2,4-dione

C19H26ClN5O2 — CID 14156353

IUPAC3-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(C2)C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1
InChIInChI=1S/C19H26ClN5O2/c20-16-12-21-13-17(22-16)24-9-7-23(8-10-24)5-1-2-6-25-18(26)14-3-4-15(11-14)19(25)27/h12-15H,1-11H2
InChIKeyFDAGUCZOIOXUEO-UHFFFAOYSA-N
MW391.90 g/mol
LogP1.82
Rot. Bonds6

About 3-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-3-azabicyclo[3.2.1]octane-2,4-dione

3-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 14156353) has the molecular formula C19H26ClN5O2 and a molecular weight of 391.90 g/mol. Its IUPAC name is 3-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID14156353
Molecular FormulaC19H26ClN5O2
Molecular Weight391.90 g/mol
Exact Mass391.18
IUPAC Name3-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(C2)C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1
InChIInChI=1S/C19H26ClN5O2/c20-16-12-21-13-17(22-16)24-9-7-23(8-10-24)5-1-2-6-25-18(26)14-3-4-15(11-14)19(25)27/h12-15H,1-11H2
InChIKeyFDAGUCZOIOXUEO-UHFFFAOYSA-N
XLogP1.82
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-3-azabicyclo[3.2.1]octane-2,4-dione (CID 14156353) is 3-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-3-azabicyclo[3.2.1]octane-2,4-dione is O=C1C2CCC(C2)C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1.
What is the InChIKey of 3-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is FDAGUCZOIOXUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O2/c20-16-12-21-13-17(22-16)24-9-7-23(8-10-24)5-1-2-6-25-18(26)14-3-4-15(11-14)19(25)27/h12-15H,1-11H2.
What are the key properties of 3-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
3-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 391.90 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 14156353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).