propyl 2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]benzoate;hydrochloride

C26H39ClN4O4 — CID 52944138

IUPACpropyl 2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]benzoate;hydrochloride
SMILESCCCOC(=O)c1ccccc1N1CCN(CCCCN2CC(=O)N3CCCCC3C2=O)CC1.Cl
InChIInChI=1S/C26H38N4O4.ClH/c1-2-19-34-26(33)21-9-3-4-10-22(21)28-17-15-27(16-18-28)12-7-8-13-29-20-24(31)30-14-6-5-11-23(30)25(29)32;/h3-4,9-10,23H,2,5-8,11-20H2,1H3;1H
InChIKeyOVRAFHLZHSREQU-UHFFFAOYSA-N
MW507.08 g/mol
LogP2.80
Rot. Bonds9

About propyl 2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]benzoate;hydrochloride

propyl 2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]benzoate;hydrochloride (PubChem CID 52944138) has the molecular formula C26H39ClN4O4 and a molecular weight of 507.08 g/mol. Its IUPAC name is propyl 2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]benzoate;hydrochloride.

Molecular Properties

Compound Namepropyl 2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]benzoate;hydrochloride
PubChem CID52944138
Molecular FormulaC26H39ClN4O4
Molecular Weight507.08 g/mol
Exact Mass506.27
IUPAC Namepropyl 2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]benzoate;hydrochloride
SMILESCCCOC(=O)c1ccccc1N1CCN(CCCCN2CC(=O)N3CCCCC3C2=O)CC1.Cl
InChIInChI=1S/C26H38N4O4.ClH/c1-2-19-34-26(33)21-9-3-4-10-22(21)28-17-15-27(16-18-28)12-7-8-13-29-20-24(31)30-14-6-5-11-23(30)25(29)32;/h3-4,9-10,23H,2,5-8,11-20H2,1H3;1H
InChIKeyOVRAFHLZHSREQU-UHFFFAOYSA-N
XLogP2.80
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.08
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propyl 2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]benzoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]benzoate;hydrochloride?
The IUPAC name of propyl 2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]benzoate;hydrochloride (CID 52944138) is propyl 2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]benzoate;hydrochloride.
What is the SMILES notation for propyl 2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]benzoate;hydrochloride?
The canonical SMILES for propyl 2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]benzoate;hydrochloride is CCCOC(=O)c1ccccc1N1CCN(CCCCN2CC(=O)N3CCCCC3C2=O)CC1.Cl.
What is the InChIKey of propyl 2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]benzoate;hydrochloride?
The InChIKey is OVRAFHLZHSREQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O4.ClH/c1-2-19-34-26(33)21-9-3-4-10-22(21)28-17-15-27(16-18-28)12-7-8-13-29-20-24(31)30-14-6-5-11-23(30)25(29)32;/h3-4,9-10,23H,2,5-8,11-20H2,1H3;1H.
What are the key properties of propyl 2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]benzoate;hydrochloride?
propyl 2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]benzoate;hydrochloride has a molecular weight of 507.08 g/mol, XLogP of 2.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]benzoate;hydrochloride is sourced from PubChem (CID 52944138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).