(2S)-5-amino-1-[(1S)-1-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-5-methyl-2-(3-phenylpropyl)hexane-1,4-dione

C31H42N2O2 — CID 160716549

About (2S)-5-amino-1-[(1S)-1-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-5-methyl-2-(3-phenylpropyl)hexane-1,4-dione

(2S)-5-amino-1-[(1S)-1-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-5-methyl-2-(3-phenylpropyl)hexane-1,4-dione (PubChem CID 160716549) has the molecular formula C31H42N2O2 and a molecular weight of 474.69 g/mol. Its IUPAC name is (2S)-5-amino-1-[(1S)-1-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-5-methyl-2-(3-phenylpropyl)hexane-1,4-dione.

Molecular Properties

• Compound Name: (2S)-5-amino-1-[(1S)-1-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-5-methyl-2-(3-phenylpropyl)hexane-1,4-dione
• PubChem CID: 160716549
• Molecular Formula: C31H42N2O2
• Molecular Weight: 474.69 g/mol
• Exact Mass: 474.32
• IUPAC Name: (2S)-5-amino-1-[(1S)-1-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-5-methyl-2-(3-phenylpropyl)hexane-1,4-dione
• SMILES: CC[C@H]1CC2(CCN(C(=O)[C@@H](CCCc3ccccc3)CC(=O)C(C)(C)N)CC2)c2ccccc21
• InChI: InChI=1S/C31H42N2O2/c1-4-24-22-31(27-16-9-8-15-26(24)27)17-19-33(20-18-31)29(35)25(21-28(34)30(2,3)32)14-10-13-23-11-6-5-7-12-23/h5-9,11-12,15-16,24-25H,4,10,13-14,17-22,32H2,1-3H3/t24-,25-/m0/s1
• InChIKey: SFTMLEZAUVMRKU-DQEYMECFSA-N
• XLogP: 5.78
• TPSA: 63.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.69
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-1-[(1S)-1-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-5-methyl-2-(3-phenylpropyl)hexane-1,4-dione?

The IUPAC name of (2S)-5-amino-1-[(1S)-1-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-5-methyl-2-(3-phenylpropyl)hexane-1,4-dione (CID 160716549) is (2S)-5-amino-1-[(1S)-1-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-5-methyl-2-(3-phenylpropyl)hexane-1,4-dione.

What is the SMILES notation for (2S)-5-amino-1-[(1S)-1-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-5-methyl-2-(3-phenylpropyl)hexane-1,4-dione?

The canonical SMILES for (2S)-5-amino-1-[(1S)-1-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-5-methyl-2-(3-phenylpropyl)hexane-1,4-dione is CC[C@H]1CC2(CCN(C(=O)[C@@H](CCCc3ccccc3)CC(=O)C(C)(C)N)CC2)c2ccccc21.

What is the InChIKey of (2S)-5-amino-1-[(1S)-1-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-5-methyl-2-(3-phenylpropyl)hexane-1,4-dione?

The InChIKey is SFTMLEZAUVMRKU-DQEYMECFSA-N. The full InChI is InChI=1S/C31H42N2O2/c1-4-24-22-31(27-16-9-8-15-26(24)27)17-19-33(20-18-31)29(35)25(21-28(34)30(2,3)32)14-10-13-23-11-6-5-7-12-23/h5-9,11-12,15-16,24-25H,4,10,13-14,17-22,32H2,1-3H3/t24-,25-/m0/s1.

What are the key properties of (2S)-5-amino-1-[(1S)-1-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-5-methyl-2-(3-phenylpropyl)hexane-1,4-dione?

(2S)-5-amino-1-[(1S)-1-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-5-methyl-2-(3-phenylpropyl)hexane-1,4-dione has a molecular weight of 474.69 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-1-[(1S)-1-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-5-methyl-2-(3-phenylpropyl)hexane-1,4-dione is sourced from PubChem (CID 160716549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).