[2-[3-[amino-[5-amino-7-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]methyl]-2,3-dihydro-1H-inden-4-yl]amino]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C42H50N6O5S2 — CID 170052865

About [2-[3-[amino-[5-amino-7-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]methyl]-2,3-dihydro-1H-inden-4-yl]amino]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[2-[3-[amino-[5-amino-7-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]methyl]-2,3-dihydro-1H-inden-4-yl]amino]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 170052865) has the molecular formula C42H50N6O5S2 and a molecular weight of 783.03 g/mol. Its IUPAC name is [2-[3-[amino-[5-amino-7-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]methyl]-2,3-dihydro-1H-inden-4-yl]amino]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

• Compound Name: [2-[3-[amino-[5-amino-7-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]methyl]-2,3-dihydro-1H-inden-4-yl]amino]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• PubChem CID: 170052865
• Molecular Formula: C42H50N6O5S2
• Molecular Weight: 783.03 g/mol
• Exact Mass: 782.33
• IUPAC Name: [2-[3-[amino-[5-amino-7-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]methyl]-2,3-dihydro-1H-inden-4-yl]amino]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• SMILES: Nc1cc(CNCCc2ccc(O)c3[nH]c(=O)ccc23)c2c(c1N(N)CCCN1CC3(CCC(OC(=O)C(O)(c4cccs4)c4cccs4)CC3)C1)CCC2
• InChI: InChI=1S/C42H50N6O5S2/c43-33-23-28(24-45-18-15-27-9-11-34(49)38-31(27)10-12-37(50)46-38)30-5-1-6-32(30)39(33)48(44)20-4-19-47-25-41(26-47)16-13-29(14-17-41)53-40(51)42(52,35-7-2-21-54-35)36-8-3-22-55-36/h2-3,7-12,21-23,29,45,49,52H,1,4-6,13-20,24-26,43-44H2,(H,46,50)
• InChIKey: IPKZGENLFYKACS-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 170.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	783.03
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-[amino-[5-amino-7-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]methyl]-2,3-dihydro-1H-inden-4-yl]amino]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The IUPAC name of [2-[3-[amino-[5-amino-7-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]methyl]-2,3-dihydro-1H-inden-4-yl]amino]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 170052865) is [2-[3-[amino-[5-amino-7-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]methyl]-2,3-dihydro-1H-inden-4-yl]amino]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

What is the SMILES notation for [2-[3-[amino-[5-amino-7-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]methyl]-2,3-dihydro-1H-inden-4-yl]amino]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The canonical SMILES for [2-[3-[amino-[5-amino-7-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]methyl]-2,3-dihydro-1H-inden-4-yl]amino]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is Nc1cc(CNCCc2ccc(O)c3[nH]c(=O)ccc23)c2c(c1N(N)CCCN1CC3(CCC(OC(=O)C(O)(c4cccs4)c4cccs4)CC3)C1)CCC2.

What is the InChIKey of [2-[3-[amino-[5-amino-7-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]methyl]-2,3-dihydro-1H-inden-4-yl]amino]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The InChIKey is IPKZGENLFYKACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N6O5S2/c43-33-23-28(24-45-18-15-27-9-11-34(49)38-31(27)10-12-37(50)46-38)30-5-1-6-32(30)39(33)48(44)20-4-19-47-25-41(26-47)16-13-29(14-17-41)53-40(51)42(52,35-7-2-21-54-35)36-8-3-22-55-36/h2-3,7-12,21-23,29,45,49,52H,1,4-6,13-20,24-26,43-44H2,(H,46,50).

What are the key properties of [2-[3-[amino-[5-amino-7-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]methyl]-2,3-dihydro-1H-inden-4-yl]amino]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

[2-[3-[amino-[5-amino-7-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]methyl]-2,3-dihydro-1H-inden-4-yl]amino]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 783.03 g/mol, XLogP of 5.55, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[amino-[5-amino-7-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]methyl]-2,3-dihydro-1H-inden-4-yl]amino]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 170052865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).