[4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-6,8-dihydrofuro[3,4-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate

C41H46N6O7S2 — CID 169287581

About [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-6,8-dihydrofuro[3,4-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate

[4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-6,8-dihydrofuro[3,4-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate (PubChem CID 169287581) has the molecular formula C41H46N6O7S2 and a molecular weight of 798.99 g/mol. Its IUPAC name is [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-6,8-dihydrofuro[3,4-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate.

Molecular Properties

• Compound Name: [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-6,8-dihydrofuro[3,4-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate
• PubChem CID: 169287581
• Molecular Formula: C41H46N6O7S2
• Molecular Weight: 798.99 g/mol
• Exact Mass: 798.29
• IUPAC Name: [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-6,8-dihydrofuro[3,4-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate
• SMILES: Cc1ccc(C(O)(C(=O)OC2CCC(N(C)CCCn3nnc4cc(CNC[C@H](O)c5ccc(O)c6[nH]c(=O)ccc56)c5c(c43)COC5)CC2)c2cccs2)s1
• InChI: InChI=1S/C41H46N6O7S2/c1-24-6-14-36(56-24)41(52,35-5-3-18-55-35)40(51)54-27-9-7-26(8-10-27)46(2)16-4-17-47-39-31-23-53-22-30(31)25(19-32(39)44-45-47)20-42-21-34(49)28-11-13-33(48)38-29(28)12-15-37(50)43-38/h3,5-6,11-15,18-19,26-27,34,42,48-49,52H,4,7-10,16-17,20-23H2,1-2H3,(H,43,50)/t26?,27?,34-,41?/m0/s1
• InChIKey: ITYRYCDVBXJIPH-VXAYTFPXSA-N
• XLogP: 5.38
• TPSA: 175.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.99
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-6,8-dihydrofuro[3,4-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate?

The IUPAC name of [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-6,8-dihydrofuro[3,4-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate (CID 169287581) is [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-6,8-dihydrofuro[3,4-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate.

What is the SMILES notation for [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-6,8-dihydrofuro[3,4-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate?

The canonical SMILES for [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-6,8-dihydrofuro[3,4-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate is Cc1ccc(C(O)(C(=O)OC2CCC(N(C)CCCn3nnc4cc(CNC[C@H](O)c5ccc(O)c6[nH]c(=O)ccc56)c5c(c43)COC5)CC2)c2cccs2)s1.

What is the InChIKey of [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-6,8-dihydrofuro[3,4-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate?

The InChIKey is ITYRYCDVBXJIPH-VXAYTFPXSA-N. The full InChI is InChI=1S/C41H46N6O7S2/c1-24-6-14-36(56-24)41(52,35-5-3-18-55-35)40(51)54-27-9-7-26(8-10-27)46(2)16-4-17-47-39-31-23-53-22-30(31)25(19-32(39)44-45-47)20-42-21-34(49)28-11-13-33(48)38-29(28)12-15-37(50)43-38/h3,5-6,11-15,18-19,26-27,34,42,48-49,52H,4,7-10,16-17,20-23H2,1-2H3,(H,43,50)/t26?,27?,34-,41?/m0/s1.

What are the key properties of [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-6,8-dihydrofuro[3,4-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate?

[4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-6,8-dihydrofuro[3,4-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate has a molecular weight of 798.99 g/mol, XLogP of 5.38, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-6,8-dihydrofuro[3,4-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate is sourced from PubChem (CID 169287581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).