1-[4-[3-[1-[(2S)-2-aminopentanoyl]piperidin-4-yl]propyl]piperidin-1-yl]anthracene-9,10-dione

C32H41N3O3 — CID 11606990

About 1-[4-[3-[1-[(2S)-2-aminopentanoyl]piperidin-4-yl]propyl]piperidin-1-yl]anthracene-9,10-dione

1-[4-[3-[1-[(2S)-2-aminopentanoyl]piperidin-4-yl]propyl]piperidin-1-yl]anthracene-9,10-dione (PubChem CID 11606990) has the molecular formula C32H41N3O3 and a molecular weight of 515.70 g/mol. Its IUPAC name is 1-[4-[3-[1-[(2S)-2-aminopentanoyl]piperidin-4-yl]propyl]piperidin-1-yl]anthracene-9,10-dione.

Molecular Properties

• Compound Name: 1-[4-[3-[1-[(2S)-2-aminopentanoyl]piperidin-4-yl]propyl]piperidin-1-yl]anthracene-9,10-dione
• PubChem CID: 11606990
• Molecular Formula: C32H41N3O3
• Molecular Weight: 515.70 g/mol
• Exact Mass: 515.31
• IUPAC Name: 1-[4-[3-[1-[(2S)-2-aminopentanoyl]piperidin-4-yl]propyl]piperidin-1-yl]anthracene-9,10-dione
• SMILES: CCC[C@H](N)C(=O)N1CCC(CCCC2CCN(c3cccc4c3C(=O)c3ccccc3C4=O)CC2)CC1
• InChI: InChI=1S/C32H41N3O3/c1-2-7-27(33)32(38)35-20-16-23(17-21-35)9-5-8-22-14-18-34(19-15-22)28-13-6-12-26-29(28)31(37)25-11-4-3-10-24(25)30(26)36/h3-4,6,10-13,22-23,27H,2,5,7-9,14-21,33H2,1H3/t27-/m0/s1
• InChIKey: UYUMNBNGCHPTQQ-MHZLTWQESA-N
• XLogP: 5.21
• TPSA: 83.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.70
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[1-[(2S)-2-aminopentanoyl]piperidin-4-yl]propyl]piperidin-1-yl]anthracene-9,10-dione?

The IUPAC name of 1-[4-[3-[1-[(2S)-2-aminopentanoyl]piperidin-4-yl]propyl]piperidin-1-yl]anthracene-9,10-dione (CID 11606990) is 1-[4-[3-[1-[(2S)-2-aminopentanoyl]piperidin-4-yl]propyl]piperidin-1-yl]anthracene-9,10-dione.

What is the SMILES notation for 1-[4-[3-[1-[(2S)-2-aminopentanoyl]piperidin-4-yl]propyl]piperidin-1-yl]anthracene-9,10-dione?

The canonical SMILES for 1-[4-[3-[1-[(2S)-2-aminopentanoyl]piperidin-4-yl]propyl]piperidin-1-yl]anthracene-9,10-dione is CCC[C@H](N)C(=O)N1CCC(CCCC2CCN(c3cccc4c3C(=O)c3ccccc3C4=O)CC2)CC1.

What is the InChIKey of 1-[4-[3-[1-[(2S)-2-aminopentanoyl]piperidin-4-yl]propyl]piperidin-1-yl]anthracene-9,10-dione?

The InChIKey is UYUMNBNGCHPTQQ-MHZLTWQESA-N. The full InChI is InChI=1S/C32H41N3O3/c1-2-7-27(33)32(38)35-20-16-23(17-21-35)9-5-8-22-14-18-34(19-15-22)28-13-6-12-26-29(28)31(37)25-11-4-3-10-24(25)30(26)36/h3-4,6,10-13,22-23,27H,2,5,7-9,14-21,33H2,1H3/t27-/m0/s1.

What are the key properties of 1-[4-[3-[1-[(2S)-2-aminopentanoyl]piperidin-4-yl]propyl]piperidin-1-yl]anthracene-9,10-dione?

1-[4-[3-[1-[(2S)-2-aminopentanoyl]piperidin-4-yl]propyl]piperidin-1-yl]anthracene-9,10-dione has a molecular weight of 515.70 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[1-[(2S)-2-aminopentanoyl]piperidin-4-yl]propyl]piperidin-1-yl]anthracene-9,10-dione is sourced from PubChem (CID 11606990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).