[4-[3-[[5-diazenyl-7-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2,3-dihydro-1H-inden-4-yl]amino]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-bis(5-methylthiophen-2-yl)acetate

C43H52N6O6S2 — CID 170052450

About [4-[3-[[5-diazenyl-7-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2,3-dihydro-1H-inden-4-yl]amino]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-bis(5-methylthiophen-2-yl)acetate

[4-[3-[[5-diazenyl-7-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2,3-dihydro-1H-inden-4-yl]amino]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-bis(5-methylthiophen-2-yl)acetate (PubChem CID 170052450) has the molecular formula C43H52N6O6S2 and a molecular weight of 813.06 g/mol. Its IUPAC name is [4-[3-[[5-diazenyl-7-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2,3-dihydro-1H-inden-4-yl]amino]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-bis(5-methylthiophen-2-yl)acetate.

Molecular Properties

• Compound Name: [4-[3-[[5-diazenyl-7-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2,3-dihydro-1H-inden-4-yl]amino]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-bis(5-methylthiophen-2-yl)acetate
• PubChem CID: 170052450
• Molecular Formula: C43H52N6O6S2
• Molecular Weight: 813.06 g/mol
• Exact Mass: 812.34
• IUPAC Name: [4-[3-[[5-diazenyl-7-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2,3-dihydro-1H-inden-4-yl]amino]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-bis(5-methylthiophen-2-yl)acetate
• SMILES: [H]/N=N/c1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c2c(c1NCCCN(C)C1CCC(OC(=O)C(O)(c3ccc(C)s3)c3ccc(C)s3)CC1)CCC2
• InChI: InChI=1S/C43H52N6O6S2/c1-25-8-17-37(56-25)43(54,38-18-9-26(2)57-38)42(53)55-29-12-10-28(11-13-29)49(3)21-5-20-46-40-32-7-4-6-30(32)27(22-34(40)48-44)23-45-24-36(51)31-14-16-35(50)41-33(31)15-19-39(52)47-41/h8-9,14-19,22,28-29,36,44-46,50-51,54H,4-7,10-13,20-21,23-24H2,1-3H3,(H,47,52)/b48-44+/t28?,29?,36-/m0/s1
• InChIKey: HDBNCAXDMGZKJI-RRGFKOKXSA-N
• XLogP: 7.47
• TPSA: 183.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	813.06
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[5-diazenyl-7-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2,3-dihydro-1H-inden-4-yl]amino]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-bis(5-methylthiophen-2-yl)acetate?

The IUPAC name of [4-[3-[[5-diazenyl-7-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2,3-dihydro-1H-inden-4-yl]amino]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-bis(5-methylthiophen-2-yl)acetate (CID 170052450) is [4-[3-[[5-diazenyl-7-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2,3-dihydro-1H-inden-4-yl]amino]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-bis(5-methylthiophen-2-yl)acetate.

What is the SMILES notation for [4-[3-[[5-diazenyl-7-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2,3-dihydro-1H-inden-4-yl]amino]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-bis(5-methylthiophen-2-yl)acetate?

The canonical SMILES for [4-[3-[[5-diazenyl-7-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2,3-dihydro-1H-inden-4-yl]amino]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-bis(5-methylthiophen-2-yl)acetate is [H]/N=N/c1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c2c(c1NCCCN(C)C1CCC(OC(=O)C(O)(c3ccc(C)s3)c3ccc(C)s3)CC1)CCC2.

What is the InChIKey of [4-[3-[[5-diazenyl-7-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2,3-dihydro-1H-inden-4-yl]amino]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-bis(5-methylthiophen-2-yl)acetate?

The InChIKey is HDBNCAXDMGZKJI-RRGFKOKXSA-N. The full InChI is InChI=1S/C43H52N6O6S2/c1-25-8-17-37(56-25)43(54,38-18-9-26(2)57-38)42(53)55-29-12-10-28(11-13-29)49(3)21-5-20-46-40-32-7-4-6-30(32)27(22-34(40)48-44)23-45-24-36(51)31-14-16-35(50)41-33(31)15-19-39(52)47-41/h8-9,14-19,22,28-29,36,44-46,50-51,54H,4-7,10-13,20-21,23-24H2,1-3H3,(H,47,52)/b48-44+/t28?,29?,36-/m0/s1.

What are the key properties of [4-[3-[[5-diazenyl-7-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2,3-dihydro-1H-inden-4-yl]amino]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-bis(5-methylthiophen-2-yl)acetate?

[4-[3-[[5-diazenyl-7-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2,3-dihydro-1H-inden-4-yl]amino]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-bis(5-methylthiophen-2-yl)acetate has a molecular weight of 813.06 g/mol, XLogP of 7.47, 16 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[[5-diazenyl-7-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2,3-dihydro-1H-inden-4-yl]amino]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-bis(5-methylthiophen-2-yl)acetate is sourced from PubChem (CID 170052450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).