N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydro-1H-quinoline-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide

C29H40FN3O2 — CID 67306501

About N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydro-1H-quinoline-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydro-1H-quinoline-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 67306501) has the molecular formula C29H40FN3O2 and a molecular weight of 481.66 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydro-1H-quinoline-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydro-1H-quinoline-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 67306501
• Molecular Formula: C29H40FN3O2
• Molecular Weight: 481.66 g/mol
• Exact Mass: 481.31
• IUPAC Name: N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydro-1H-quinoline-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1cccc(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Nc2ccc(CC(C)(C)C)cc21
• InChI: InChI=1S/C29H40FN3O2/c1-19(34)32-25(15-20-7-5-8-22(30)13-20)27(35)18-31-26-17-29(11-6-12-29)33-24-10-9-21(14-23(24)26)16-28(2,3)4/h5,7-10,13-14,25-27,31,33,35H,6,11-12,15-18H2,1-4H3,(H,32,34)/t25-,26-,27+/m0/s1
• InChIKey: BQQKRWHXTZZDJN-GMQQYTKMSA-N
• XLogP: 4.89
• TPSA: 73.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.66
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydro-1H-quinoline-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The IUPAC name of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydro-1H-quinoline-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 67306501) is N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydro-1H-quinoline-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide.

What is the SMILES notation for N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydro-1H-quinoline-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The canonical SMILES for N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydro-1H-quinoline-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cccc(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Nc2ccc(CC(C)(C)C)cc21.

What is the InChIKey of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydro-1H-quinoline-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The InChIKey is BQQKRWHXTZZDJN-GMQQYTKMSA-N. The full InChI is InChI=1S/C29H40FN3O2/c1-19(34)32-25(15-20-7-5-8-22(30)13-20)27(35)18-31-26-17-29(11-6-12-29)33-24-10-9-21(14-23(24)26)16-28(2,3)4/h5,7-10,13-14,25-27,31,33,35H,6,11-12,15-18H2,1-4H3,(H,32,34)/t25-,26-,27+/m0/s1.

What are the key properties of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydro-1H-quinoline-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide?

N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydro-1H-quinoline-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 481.66 g/mol, XLogP of 4.89, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydro-1H-quinoline-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 67306501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).