2-[3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]phenyl]benzonitrile

C33H33N3O4 — CID 11307168

About 2-[3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]phenyl]benzonitrile

2-[3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]phenyl]benzonitrile (PubChem CID 11307168) has the molecular formula C33H33N3O4 and a molecular weight of 535.64 g/mol. Its IUPAC name is 2-[3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]phenyl]benzonitrile
• PubChem CID: 11307168
• Molecular Formula: C33H33N3O4
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.25
• IUPAC Name: 2-[3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]phenyl]benzonitrile
• SMILES: N#Cc1ccccc1-c1cc(COCC(N)(CO)Cc2ccccc2)cc(C(=O)N2CCCC2c2ccco2)c1
• InChI: InChI=1S/C33H33N3O4/c34-20-26-10-4-5-11-29(26)27-16-25(21-39-23-33(35,22-37)19-24-8-2-1-3-9-24)17-28(18-27)32(38)36-14-6-12-30(36)31-13-7-15-40-31/h1-5,7-11,13,15-18,30,37H,6,12,14,19,21-23,35H2
• InChIKey: JNDMJIVDNLEJAT-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 112.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]phenyl]benzonitrile?

The IUPAC name of 2-[3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]phenyl]benzonitrile (CID 11307168) is 2-[3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]phenyl]benzonitrile.

What is the SMILES notation for 2-[3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]phenyl]benzonitrile?

The canonical SMILES for 2-[3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]phenyl]benzonitrile is N#Cc1ccccc1-c1cc(COCC(N)(CO)Cc2ccccc2)cc(C(=O)N2CCCC2c2ccco2)c1.

What is the InChIKey of 2-[3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]phenyl]benzonitrile?

The InChIKey is JNDMJIVDNLEJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O4/c34-20-26-10-4-5-11-29(26)27-16-25(21-39-23-33(35,22-37)19-24-8-2-1-3-9-24)17-28(18-27)32(38)36-14-6-12-30(36)31-13-7-15-40-31/h1-5,7-11,13,15-18,30,37H,6,12,14,19,21-23,35H2.

What are the key properties of 2-[3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]phenyl]benzonitrile?

2-[3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]phenyl]benzonitrile has a molecular weight of 535.64 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]phenyl]benzonitrile is sourced from PubChem (CID 11307168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).