[1-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]piperidin-4-yl] (2S)-2-(5-bromothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate

C39H49BrN6O6S2 — CID 169422813

About [1-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]piperidin-4-yl] (2S)-2-(5-bromothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate

[1-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]piperidin-4-yl] (2S)-2-(5-bromothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate (PubChem CID 169422813) has the molecular formula C39H49BrN6O6S2 and a molecular weight of 841.89 g/mol. Its IUPAC name is [1-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]piperidin-4-yl] (2S)-2-(5-bromothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate.

Molecular Properties

• Compound Name: [1-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]piperidin-4-yl] (2S)-2-(5-bromothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate
• PubChem CID: 169422813
• Molecular Formula: C39H49BrN6O6S2
• Molecular Weight: 841.89 g/mol
• Exact Mass: 840.23
• IUPAC Name: [1-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]piperidin-4-yl] (2S)-2-(5-bromothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate
• SMILES: O=C1CCC2C(N1)C(O)CCC2[C@@H](O)CNCc1cc2nnn(CCCN3CCC(OC(=O)[C@](O)(c4cccs4)c4ccc(Br)s4)CC3)c2c2c1CCC2
• InChI: InChI=1S/C39H49BrN6O6S2/c40-34-11-10-33(54-34)39(51,32-6-2-19-53-32)38(50)52-24-13-17-45(18-14-24)15-3-16-46-37-28-5-1-4-25(28)23(20-29(37)43-44-46)21-41-22-31(48)26-7-9-30(47)36-27(26)8-12-35(49)42-36/h2,6,10-11,19-20,24,26-27,30-31,36,41,47-48,51H,1,3-5,7-9,12-18,21-22H2,(H,42,49)/t26?,27?,30?,31-,36?,39-/m0/s1
• InChIKey: VWIRYOAVVAUZKB-UDGCWGEISA-N
• XLogP: 4.26
• TPSA: 162.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.89
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [1-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]piperidin-4-yl] (2S)-2-(5-bromothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate?

The IUPAC name of [1-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]piperidin-4-yl] (2S)-2-(5-bromothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate (CID 169422813) is [1-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]piperidin-4-yl] (2S)-2-(5-bromothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate.

What is the SMILES notation for [1-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]piperidin-4-yl] (2S)-2-(5-bromothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate?

The canonical SMILES for [1-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]piperidin-4-yl] (2S)-2-(5-bromothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate is O=C1CCC2C(N1)C(O)CCC2[C@@H](O)CNCc1cc2nnn(CCCN3CCC(OC(=O)[C@](O)(c4cccs4)c4ccc(Br)s4)CC3)c2c2c1CCC2.

What is the InChIKey of [1-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]piperidin-4-yl] (2S)-2-(5-bromothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate?

The InChIKey is VWIRYOAVVAUZKB-UDGCWGEISA-N. The full InChI is InChI=1S/C39H49BrN6O6S2/c40-34-11-10-33(54-34)39(51,32-6-2-19-53-32)38(50)52-24-13-17-45(18-14-24)15-3-16-46-37-28-5-1-4-25(28)23(20-29(37)43-44-46)21-41-22-31(48)26-7-9-30(47)36-27(26)8-12-35(49)42-36/h2,6,10-11,19-20,24,26-27,30-31,36,41,47-48,51H,1,3-5,7-9,12-18,21-22H2,(H,42,49)/t26?,27?,30?,31-,36?,39-/m0/s1.

What are the key properties of [1-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]piperidin-4-yl] (2S)-2-(5-bromothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate?

[1-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]piperidin-4-yl] (2S)-2-(5-bromothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate has a molecular weight of 841.89 g/mol, XLogP of 4.26, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]piperidin-4-yl] (2S)-2-(5-bromothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate is sourced from PubChem (CID 169422813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).