3-[3-[1-(2-ethoxyethyl)pyrrol-2-yl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride

About 3-[3-[1-(2-ethoxyethyl)pyrrol-2-yl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride

3-[3-[1-(2-ethoxyethyl)pyrrol-2-yl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride (PubChem CID 162292250) has the molecular formula C24H30ClN7O4 and a molecular weight of 516.00 g/mol. Its IUPAC name is 3-[3-[1-(2-ethoxyethyl)pyrrol-2-yl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride.

Molecular Properties

Compound Name	3-[3-[1-(2-ethoxyethyl)pyrrol-2-yl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride
PubChem CID	162292250
Molecular Formula	C24H30ClN7O4
Molecular Weight	516.00 g/mol
Exact Mass	515.20
IUPAC Name	3-[3-[1-(2-ethoxyethyl)pyrrol-2-yl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride
SMILES	CCOCCn1cccc1-c1noc(CCC(=O)NCCCNC2=C3C=CC=CC3C(=O)N=N2)n1.Cl
InChI	InChI=1S/C24H29N7O4.ClH/c1-2-34-16-15-31-14-5-9-19(31)23-27-21(35-30-23)11-10-20(32)25-12-6-13-26-22-17-7-3-4-8-18(17)24(33)29-28-22;/h3-5,7-9,14,18,26H,2,6,10-13,15-16H2,1H3,(H,25,32);1H
InChIKey	BROOEOWWUPFPCE-UHFFFAOYSA-N
XLogP	2.97
TPSA	136.00 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	13
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.00
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(2-ethoxyethyl)pyrrol-2-yl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride?

The IUPAC name of 3-[3-[1-(2-ethoxyethyl)pyrrol-2-yl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride (CID 162292250) is 3-[3-[1-(2-ethoxyethyl)pyrrol-2-yl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride.

What is the SMILES notation for 3-[3-[1-(2-ethoxyethyl)pyrrol-2-yl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride?

The canonical SMILES for 3-[3-[1-(2-ethoxyethyl)pyrrol-2-yl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride is CCOCCn1cccc1-c1noc(CCC(=O)NCCCNC2=C3C=CC=CC3C(=O)N=N2)n1.Cl.

What is the InChIKey of 3-[3-[1-(2-ethoxyethyl)pyrrol-2-yl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride?

The InChIKey is BROOEOWWUPFPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O4.ClH/c1-2-34-16-15-31-14-5-9-19(31)23-27-21(35-30-23)11-10-20(32)25-12-6-13-26-22-17-7-3-4-8-18(17)24(33)29-28-22;/h3-5,7-9,14,18,26H,2,6,10-13,15-16H2,1H3,(H,25,32);1H.

What are the key properties of 3-[3-[1-(2-ethoxyethyl)pyrrol-2-yl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride?

3-[3-[1-(2-ethoxyethyl)pyrrol-2-yl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride has a molecular weight of 516.00 g/mol, XLogP of 2.97, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-(2-ethoxyethyl)pyrrol-2-yl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride is sourced from PubChem (CID 162292250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).