2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-methylpyrrolidine-1-carbonyl)phenyl]-6-morpholin-4-ylbenzonitrile

C34H36N6O3 — CID 70824233

About 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-methylpyrrolidine-1-carbonyl)phenyl]-6-morpholin-4-ylbenzonitrile

2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-methylpyrrolidine-1-carbonyl)phenyl]-6-morpholin-4-ylbenzonitrile (PubChem CID 70824233) has the molecular formula C34H36N6O3 and a molecular weight of 576.70 g/mol. Its IUPAC name is 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-methylpyrrolidine-1-carbonyl)phenyl]-6-morpholin-4-ylbenzonitrile.

Molecular Properties

• Compound Name: 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-methylpyrrolidine-1-carbonyl)phenyl]-6-morpholin-4-ylbenzonitrile
• PubChem CID: 70824233
• Molecular Formula: C34H36N6O3
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.28
• IUPAC Name: 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-methylpyrrolidine-1-carbonyl)phenyl]-6-morpholin-4-ylbenzonitrile
• SMILES: CC1CCCN1C(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(-c2cccc(N3CCOCC3)c2C#N)c1
• InChI: InChI=1S/C34H36N6O3/c1-23-8-7-13-40(23)32(41)27-19-25(28-11-6-12-30(29(28)22-35)39-14-16-42-17-15-39)18-26(20-27)31-37-38-33(43-31)34(2,36)21-24-9-4-3-5-10-24/h3-6,9-12,18-20,23H,7-8,13-17,21,36H2,1-2H3/t23?,34-/m1/s1
• InChIKey: WQSAATDSXAZYIY-QISPJVBOSA-N
• XLogP: 5.15
• TPSA: 121.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-methylpyrrolidine-1-carbonyl)phenyl]-6-morpholin-4-ylbenzonitrile?

The IUPAC name of 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-methylpyrrolidine-1-carbonyl)phenyl]-6-morpholin-4-ylbenzonitrile (CID 70824233) is 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-methylpyrrolidine-1-carbonyl)phenyl]-6-morpholin-4-ylbenzonitrile.

What is the SMILES notation for 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-methylpyrrolidine-1-carbonyl)phenyl]-6-morpholin-4-ylbenzonitrile?

The canonical SMILES for 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-methylpyrrolidine-1-carbonyl)phenyl]-6-morpholin-4-ylbenzonitrile is CC1CCCN1C(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(-c2cccc(N3CCOCC3)c2C#N)c1.

What is the InChIKey of 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-methylpyrrolidine-1-carbonyl)phenyl]-6-morpholin-4-ylbenzonitrile?

The InChIKey is WQSAATDSXAZYIY-QISPJVBOSA-N. The full InChI is InChI=1S/C34H36N6O3/c1-23-8-7-13-40(23)32(41)27-19-25(28-11-6-12-30(29(28)22-35)39-14-16-42-17-15-39)18-26(20-27)31-37-38-33(43-31)34(2,36)21-24-9-4-3-5-10-24/h3-6,9-12,18-20,23H,7-8,13-17,21,36H2,1-2H3/t23?,34-/m1/s1.

What are the key properties of 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-methylpyrrolidine-1-carbonyl)phenyl]-6-morpholin-4-ylbenzonitrile?

2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-methylpyrrolidine-1-carbonyl)phenyl]-6-morpholin-4-ylbenzonitrile has a molecular weight of 576.70 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-methylpyrrolidine-1-carbonyl)phenyl]-6-morpholin-4-ylbenzonitrile is sourced from PubChem (CID 70824233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).