propyl 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzoate;hydrochloride

C24H35ClN4O4 — CID 52941709

IUPACpropyl 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzoate;hydrochloride
SMILESCCCOC(=O)c1ccccc1N1CCN(CCCN2C(=O)C3CCCCN3C2=O)CC1.Cl
InChIInChI=1S/C24H34N4O4.ClH/c1-2-18-32-23(30)19-8-3-4-9-20(19)26-16-14-25(15-17-26)11-7-13-28-22(29)21-10-5-6-12-27(21)24(28)31;/h3-4,8-9,21H,2,5-7,10-18H2,1H3;1H
InChIKeyMEALSDPGWUXTIA-UHFFFAOYSA-N
MW479.02 g/mol
LogP3.00
Rot. Bonds8

About propyl 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzoate;hydrochloride

propyl 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzoate;hydrochloride (PubChem CID 52941709) has the molecular formula C24H35ClN4O4 and a molecular weight of 479.02 g/mol. Its IUPAC name is propyl 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzoate;hydrochloride.

Molecular Properties

Compound Namepropyl 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzoate;hydrochloride
PubChem CID52941709
Molecular FormulaC24H35ClN4O4
Molecular Weight479.02 g/mol
Exact Mass478.23
IUPAC Namepropyl 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzoate;hydrochloride
SMILESCCCOC(=O)c1ccccc1N1CCN(CCCN2C(=O)C3CCCCN3C2=O)CC1.Cl
InChIInChI=1S/C24H34N4O4.ClH/c1-2-18-32-23(30)19-8-3-4-9-20(19)26-16-14-25(15-17-26)11-7-13-28-22(29)21-10-5-6-12-27(21)24(28)31;/h3-4,8-9,21H,2,5-7,10-18H2,1H3;1H
InChIKeyMEALSDPGWUXTIA-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propyl 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-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-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzoate;hydrochloride?
The IUPAC name of propyl 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzoate;hydrochloride (CID 52941709) is propyl 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzoate;hydrochloride.
What is the SMILES notation for propyl 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzoate;hydrochloride?
The canonical SMILES for propyl 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzoate;hydrochloride is CCCOC(=O)c1ccccc1N1CCN(CCCN2C(=O)C3CCCCN3C2=O)CC1.Cl.
What is the InChIKey of propyl 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzoate;hydrochloride?
The InChIKey is MEALSDPGWUXTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4.ClH/c1-2-18-32-23(30)19-8-3-4-9-20(19)26-16-14-25(15-17-26)11-7-13-28-22(29)21-10-5-6-12-27(21)24(28)31;/h3-4,8-9,21H,2,5-7,10-18H2,1H3;1H.
What are the key properties of propyl 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzoate;hydrochloride?
propyl 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzoate;hydrochloride has a molecular weight of 479.02 g/mol, XLogP of 3.00, 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-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzoate;hydrochloride is sourced from PubChem (CID 52941709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).