propyl 2-[4-[3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]piperazin-1-yl]benzoate;hydrochloride

C24H35ClN4O4 — CID 52942985

IUPACpropyl 2-[4-[3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]piperazin-1-yl]benzoate;hydrochloride
SMILESCCCOC(=O)c1ccccc1N1CCN(CCCN2CC(=O)N3CCCC3C2=O)CC1.Cl
InChIInChI=1S/C24H34N4O4.ClH/c1-2-17-32-24(31)19-7-3-4-8-20(19)26-15-13-25(14-16-26)10-6-11-27-18-22(29)28-12-5-9-21(28)23(27)30;/h3-4,7-8,21H,2,5-6,9-18H2,1H3;1H
InChIKeyHWYXAIHDVYKDBK-UHFFFAOYSA-N
MW479.02 g/mol
LogP2.02
Rot. Bonds8

About propyl 2-[4-[3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]piperazin-1-yl]benzoate;hydrochloride

propyl 2-[4-[3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]piperazin-1-yl]benzoate;hydrochloride (PubChem CID 52942985) has the molecular formula C24H35ClN4O4 and a molecular weight of 479.02 g/mol. Its IUPAC name is propyl 2-[4-[3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]piperazin-1-yl]benzoate;hydrochloride.

Molecular Properties

Compound Namepropyl 2-[4-[3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]piperazin-1-yl]benzoate;hydrochloride
PubChem CID52942985
Molecular FormulaC24H35ClN4O4
Molecular Weight479.02 g/mol
Exact Mass478.23
IUPAC Namepropyl 2-[4-[3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]piperazin-1-yl]benzoate;hydrochloride
SMILESCCCOC(=O)c1ccccc1N1CCN(CCCN2CC(=O)N3CCCC3C2=O)CC1.Cl
InChIInChI=1S/C24H34N4O4.ClH/c1-2-17-32-24(31)19-7-3-4-8-20(19)26-15-13-25(14-16-26)10-6-11-27-18-22(29)28-12-5-9-21(28)23(27)30;/h3-4,7-8,21H,2,5-6,9-18H2,1H3;1H
InChIKeyHWYXAIHDVYKDBK-UHFFFAOYSA-N
XLogP2.02
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.02
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propyl 2-[4-[3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]piperazin-1-yl]benzoate;hydrochloride?
The IUPAC name of propyl 2-[4-[3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]piperazin-1-yl]benzoate;hydrochloride (CID 52942985) is propyl 2-[4-[3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]piperazin-1-yl]benzoate;hydrochloride.
What is the SMILES notation for propyl 2-[4-[3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]piperazin-1-yl]benzoate;hydrochloride?
The canonical SMILES for propyl 2-[4-[3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]piperazin-1-yl]benzoate;hydrochloride is CCCOC(=O)c1ccccc1N1CCN(CCCN2CC(=O)N3CCCC3C2=O)CC1.Cl.
What is the InChIKey of propyl 2-[4-[3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]piperazin-1-yl]benzoate;hydrochloride?
The InChIKey is HWYXAIHDVYKDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4.ClH/c1-2-17-32-24(31)19-7-3-4-8-20(19)26-15-13-25(14-16-26)10-6-11-27-18-22(29)28-12-5-9-21(28)23(27)30;/h3-4,7-8,21H,2,5-6,9-18H2,1H3;1H.
What are the key properties of propyl 2-[4-[3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]piperazin-1-yl]benzoate;hydrochloride?
propyl 2-[4-[3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]piperazin-1-yl]benzoate;hydrochloride has a molecular weight of 479.02 g/mol, XLogP of 2.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[4-[3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]piperazin-1-yl]benzoate;hydrochloride is sourced from PubChem (CID 52942985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).