3-[5-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]-3-pyridin-4-ylpropanoic acid;hydrochloride

C26H25ClN6O4 — CID 71483815

About 3-[5-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]-3-pyridin-4-ylpropanoic acid;hydrochloride

3-[5-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]-3-pyridin-4-ylpropanoic acid;hydrochloride (PubChem CID 71483815) has the molecular formula C26H25ClN6O4 and a molecular weight of 520.98 g/mol. Its IUPAC name is 3-[5-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]-3-pyridin-4-ylpropanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[5-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]-3-pyridin-4-ylpropanoic acid;hydrochloride
• PubChem CID: 71483815
• Molecular Formula: C26H25ClN6O4
• Molecular Weight: 520.98 g/mol
• Exact Mass: 520.16
• IUPAC Name: 3-[5-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]-3-pyridin-4-ylpropanoic acid;hydrochloride
• SMILES: Cl.O=C(O)CC(c1ccncc1)N1Cc2ccc(NC(=O)c3cccc(NC4=NCCN4)c3)cc2C1=O
• InChI: InChI=1S/C26H24N6O4.ClH/c33-23(34)14-22(16-6-8-27-9-7-16)32-15-18-4-5-20(13-21(18)25(32)36)30-24(35)17-2-1-3-19(12-17)31-26-28-10-11-29-26;/h1-9,12-13,22H,10-11,14-15H2,(H,30,35)(H,33,34)(H2,28,29,31);1H
• InChIKey: HKIXPMHAZYVKFU-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 136.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.98
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]-3-pyridin-4-ylpropanoic acid;hydrochloride?

The IUPAC name of 3-[5-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]-3-pyridin-4-ylpropanoic acid;hydrochloride (CID 71483815) is 3-[5-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]-3-pyridin-4-ylpropanoic acid;hydrochloride.

What is the SMILES notation for 3-[5-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]-3-pyridin-4-ylpropanoic acid;hydrochloride?

The canonical SMILES for 3-[5-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]-3-pyridin-4-ylpropanoic acid;hydrochloride is Cl.O=C(O)CC(c1ccncc1)N1Cc2ccc(NC(=O)c3cccc(NC4=NCCN4)c3)cc2C1=O.

What is the InChIKey of 3-[5-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]-3-pyridin-4-ylpropanoic acid;hydrochloride?

The InChIKey is HKIXPMHAZYVKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O4.ClH/c33-23(34)14-22(16-6-8-27-9-7-16)32-15-18-4-5-20(13-21(18)25(32)36)30-24(35)17-2-1-3-19(12-17)31-26-28-10-11-29-26;/h1-9,12-13,22H,10-11,14-15H2,(H,30,35)(H,33,34)(H2,28,29,31);1H.

What are the key properties of 3-[5-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]-3-pyridin-4-ylpropanoic acid;hydrochloride?

3-[5-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]-3-pyridin-4-ylpropanoic acid;hydrochloride has a molecular weight of 520.98 g/mol, XLogP of 3.30, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]-3-pyridin-4-ylpropanoic acid;hydrochloride is sourced from PubChem (CID 71483815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).