8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-1'-(oxetan-3-ylmethyl)-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one;hydrochloride

C33H51ClN4O3 — CID 162332730

About 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-1'-(oxetan-3-ylmethyl)-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one;hydrochloride

8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-1'-(oxetan-3-ylmethyl)-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one;hydrochloride (PubChem CID 162332730) has the molecular formula C33H51ClN4O3 and a molecular weight of 587.25 g/mol. Its IUPAC name is 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-1'-(oxetan-3-ylmethyl)-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one;hydrochloride.

Molecular Properties

• Compound Name: 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-1'-(oxetan-3-ylmethyl)-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one;hydrochloride
• PubChem CID: 162332730
• Molecular Formula: C33H51ClN4O3
• Molecular Weight: 587.25 g/mol
• Exact Mass: 586.36
• IUPAC Name: 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-1'-(oxetan-3-ylmethyl)-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one;hydrochloride
• SMILES: CC(C)N1C(=O)N(CC2COC2)CC12CC1CCC(C2)N1C[C@H]1CN(C(=O)CC(C)(C)C)C[C@@H]1c1ccccc1.Cl
• InChI: InChI=1S/C33H50N4O3.ClH/c1-23(2)37-31(39)35(16-24-20-40-21-24)22-33(37)13-27-11-12-28(14-33)36(27)18-26-17-34(30(38)15-32(3,4)5)19-29(26)25-9-7-6-8-10-25;/h6-10,23-24,26-29H,11-22H2,1-5H3;1H/t26-,27?,28?,29-,33?;/m1./s1
• InChIKey: WJSBRMZGRIUAAL-PUODIBAISA-N
• XLogP: 5.24
• TPSA: 56.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.25
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-1'-(oxetan-3-ylmethyl)-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one;hydrochloride?

The IUPAC name of 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-1'-(oxetan-3-ylmethyl)-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one;hydrochloride (CID 162332730) is 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-1'-(oxetan-3-ylmethyl)-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one;hydrochloride.

What is the SMILES notation for 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-1'-(oxetan-3-ylmethyl)-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one;hydrochloride?

The canonical SMILES for 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-1'-(oxetan-3-ylmethyl)-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one;hydrochloride is CC(C)N1C(=O)N(CC2COC2)CC12CC1CCC(C2)N1C[C@H]1CN(C(=O)CC(C)(C)C)C[C@@H]1c1ccccc1.Cl.

What is the InChIKey of 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-1'-(oxetan-3-ylmethyl)-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one;hydrochloride?

The InChIKey is WJSBRMZGRIUAAL-PUODIBAISA-N. The full InChI is InChI=1S/C33H50N4O3.ClH/c1-23(2)37-31(39)35(16-24-20-40-21-24)22-33(37)13-27-11-12-28(14-33)36(27)18-26-17-34(30(38)15-32(3,4)5)19-29(26)25-9-7-6-8-10-25;/h6-10,23-24,26-29H,11-22H2,1-5H3;1H/t26-,27?,28?,29-,33?;/m1./s1.

What are the key properties of 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-1'-(oxetan-3-ylmethyl)-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one;hydrochloride?

8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-1'-(oxetan-3-ylmethyl)-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one;hydrochloride has a molecular weight of 587.25 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-1'-(oxetan-3-ylmethyl)-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one;hydrochloride is sourced from PubChem (CID 162332730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).