3-[[5-[5-[4-(2-cyanophenyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride

C30H27ClN4O3 — CID 159959366

About 3-[[5-[5-[4-(2-cyanophenyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride

3-[[5-[5-[4-(2-cyanophenyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride (PubChem CID 159959366) has the molecular formula C30H27ClN4O3 and a molecular weight of 527.02 g/mol. Its IUPAC name is 3-[[5-[5-[4-(2-cyanophenyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[[5-[5-[4-(2-cyanophenyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride
• PubChem CID: 159959366
• Molecular Formula: C30H27ClN4O3
• Molecular Weight: 527.02 g/mol
• Exact Mass: 526.18
• IUPAC Name: 3-[[5-[5-[4-(2-cyanophenyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride
• SMILES: Cc1cc(-c2nc(-c3ccc4c(c3)CCC4NC3CC(C(=O)O)C3)no2)ccc1-c1ccccc1C#N.Cl
• InChI: InChI=1S/C30H26N4O3.ClH/c1-17-12-20(7-9-24(17)25-5-3-2-4-21(25)16-31)29-33-28(34-37-29)19-6-10-26-18(13-19)8-11-27(26)32-23-14-22(15-23)30(35)36;/h2-7,9-10,12-13,22-23,27,32H,8,11,14-15H2,1H3,(H,35,36);1H
• InChIKey: ZYUBZXOYEIIRPI-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 112.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.02
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-[4-(2-cyanophenyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride?

The IUPAC name of 3-[[5-[5-[4-(2-cyanophenyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride (CID 159959366) is 3-[[5-[5-[4-(2-cyanophenyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride.

What is the SMILES notation for 3-[[5-[5-[4-(2-cyanophenyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride?

The canonical SMILES for 3-[[5-[5-[4-(2-cyanophenyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride is Cc1cc(-c2nc(-c3ccc4c(c3)CCC4NC3CC(C(=O)O)C3)no2)ccc1-c1ccccc1C#N.Cl.

What is the InChIKey of 3-[[5-[5-[4-(2-cyanophenyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride?

The InChIKey is ZYUBZXOYEIIRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O3.ClH/c1-17-12-20(7-9-24(17)25-5-3-2-4-21(25)16-31)29-33-28(34-37-29)19-6-10-26-18(13-19)8-11-27(26)32-23-14-22(15-23)30(35)36;/h2-7,9-10,12-13,22-23,27,32H,8,11,14-15H2,1H3,(H,35,36);1H.

What are the key properties of 3-[[5-[5-[4-(2-cyanophenyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride?

3-[[5-[5-[4-(2-cyanophenyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride has a molecular weight of 527.02 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[5-[4-(2-cyanophenyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 159959366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).