N-[(1R)-1-[3-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]ethyl]-2-methyl-5-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide

C31H37N3O2 — CID 172511832

About N-[(1R)-1-[3-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]ethyl]-2-methyl-5-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide

N-[(1R)-1-[3-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]ethyl]-2-methyl-5-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide (PubChem CID 172511832) has the molecular formula C31H37N3O2 and a molecular weight of 483.66 g/mol. Its IUPAC name is N-[(1R)-1-[3-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]ethyl]-2-methyl-5-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]ethyl]-2-methyl-5-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide
• PubChem CID: 172511832
• Molecular Formula: C31H37N3O2
• Molecular Weight: 483.66 g/mol
• Exact Mass: 483.29
• IUPAC Name: N-[(1R)-1-[3-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]ethyl]-2-methyl-5-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide
• SMILES: Cc1ccc(N2C[C@H]3C[C@@H]2CN3C)cc1C(=O)N[C@H](C)c1cccc(-c2cccc(C(C)(C)O)c2)c1
• InChI: InChI=1S/C31H37N3O2/c1-20-12-13-26(34-19-27-16-28(34)18-33(27)5)17-29(20)30(35)32-21(2)22-8-6-9-23(14-22)24-10-7-11-25(15-24)31(3,4)36/h6-15,17,21,27-28,36H,16,18-19H2,1-5H3,(H,32,35)/t21-,27-,28-/m1/s1
• InChIKey: OYWFJSIGMVOGCV-KPGYKUMBSA-N
• XLogP: 5.27
• TPSA: 55.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.66
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]ethyl]-2-methyl-5-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide?

The IUPAC name of N-[(1R)-1-[3-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]ethyl]-2-methyl-5-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide (CID 172511832) is N-[(1R)-1-[3-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]ethyl]-2-methyl-5-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide.

What is the SMILES notation for N-[(1R)-1-[3-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]ethyl]-2-methyl-5-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide?

The canonical SMILES for N-[(1R)-1-[3-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]ethyl]-2-methyl-5-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide is Cc1ccc(N2C[C@H]3C[C@@H]2CN3C)cc1C(=O)N[C@H](C)c1cccc(-c2cccc(C(C)(C)O)c2)c1.

What is the InChIKey of N-[(1R)-1-[3-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]ethyl]-2-methyl-5-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide?

The InChIKey is OYWFJSIGMVOGCV-KPGYKUMBSA-N. The full InChI is InChI=1S/C31H37N3O2/c1-20-12-13-26(34-19-27-16-28(34)18-33(27)5)17-29(20)30(35)32-21(2)22-8-6-9-23(14-22)24-10-7-11-25(15-24)31(3,4)36/h6-15,17,21,27-28,36H,16,18-19H2,1-5H3,(H,32,35)/t21-,27-,28-/m1/s1.

What are the key properties of N-[(1R)-1-[3-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]ethyl]-2-methyl-5-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide?

N-[(1R)-1-[3-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]ethyl]-2-methyl-5-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide has a molecular weight of 483.66 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]ethyl]-2-methyl-5-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide is sourced from PubChem (CID 172511832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).