3-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione

C19H26ClN5O3 — CID 14156377

IUPAC3-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione
SMILESO=C1C2CCCC(O2)C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1
InChIInChI=1S/C19H26ClN5O3/c20-16-12-21-13-17(22-16)24-10-8-23(9-11-24)6-1-2-7-25-18(26)14-4-3-5-15(28-14)19(25)27/h12-15H,1-11H2
InChIKeyRLZZAYPNZUFIEF-UHFFFAOYSA-N
MW407.90 g/mol
LogP1.34
Rot. Bonds6

About 3-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione

3-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione (PubChem CID 14156377) has the molecular formula C19H26ClN5O3 and a molecular weight of 407.90 g/mol. Its IUPAC name is 3-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione.

Molecular Properties

Compound Name3-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione
PubChem CID14156377
Molecular FormulaC19H26ClN5O3
Molecular Weight407.90 g/mol
Exact Mass407.17
IUPAC Name3-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione
SMILESO=C1C2CCCC(O2)C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1
InChIInChI=1S/C19H26ClN5O3/c20-16-12-21-13-17(22-16)24-10-8-23(9-11-24)6-1-2-7-25-18(26)14-4-3-5-15(28-14)19(25)27/h12-15H,1-11H2
InChIKeyRLZZAYPNZUFIEF-UHFFFAOYSA-N
XLogP1.34
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione?
The IUPAC name of 3-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione (CID 14156377) is 3-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione.
What is the SMILES notation for 3-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione?
The canonical SMILES for 3-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione is O=C1C2CCCC(O2)C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1.
What is the InChIKey of 3-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione?
The InChIKey is RLZZAYPNZUFIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O3/c20-16-12-21-13-17(22-16)24-10-8-23(9-11-24)6-1-2-7-25-18(26)14-4-3-5-15(28-14)19(25)27/h12-15H,1-11H2.
What are the key properties of 3-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione?
3-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione has a molecular weight of 407.90 g/mol, XLogP of 1.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione is sourced from PubChem (CID 14156377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).