[7-[3-[2-diazenyl-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C39H44N6O6S2 — CID 126500151

IUPAC[7-[3-[2-diazenyl-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILES[H]/N=N/c1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NCCCN1CCC2(CC1)CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C39H44N6O6S2/c40-44-30-20-25(23-41-24-32(47)27-7-10-31(46)36-28(27)8-11-35(48)43-36)6-9-29(30)42-14-3-15-45-16-12-38(13-17-45)21-26(22-38)51-37(49)39(50,33-4-1-18-52-33)34-5-2-19-53-34/h1-2,4-11,18-20,26,32,40-42,46-47,50H,3,12-17,21-24H2,(H,43,48)/b44-40+/t32-/m0/s1
InChIKeyQDZMIJINQLQYKI-BMOAPSLCSA-N
MW756.95 g/mol
LogP6.37
Rot. Bonds15

About [7-[3-[2-diazenyl-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[7-[3-[2-diazenyl-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 126500151) has the molecular formula C39H44N6O6S2 and a molecular weight of 756.95 g/mol. Its IUPAC name is [7-[3-[2-diazenyl-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Name[7-[3-[2-diazenyl-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
PubChem CID126500151
Molecular FormulaC39H44N6O6S2
Molecular Weight756.95 g/mol
Exact Mass756.28
IUPAC Name[7-[3-[2-diazenyl-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILES[H]/N=N/c1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NCCCN1CCC2(CC1)CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C39H44N6O6S2/c40-44-30-20-25(23-41-24-32(47)27-7-10-31(46)36-28(27)8-11-35(48)43-36)6-9-29(30)42-14-3-15-45-16-12-38(13-17-45)21-26(22-38)51-37(49)39(50,33-4-1-18-52-33)34-5-2-19-53-34/h1-2,4-11,18-20,26,32,40-42,46-47,50H,3,12-17,21-24H2,(H,43,48)/b44-40+/t32-/m0/s1
InChIKeyQDZMIJINQLQYKI-BMOAPSLCSA-N
XLogP6.37
TPSA183.36 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500756.95
LogP ≤ 56.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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'}

Analyze [7-[3-[2-diazenyl-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[7-[3-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzothiazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bis(2,2,2-trifluoroacetic acid)
CID 126483923
[7-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 122689817
[2-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 155669078
[4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-3H-benzimidazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 71558416
[4-[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 54590841
[4-[2-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 71558874
[4-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 54592029
[9-[2-[[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]ethyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 46869344
[4-[2-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 89438001
[4-[3-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 67145246
[4-[2-[[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 90374997
[1-[3-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methylphenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate
CID 142765381

Frequently Asked Questions

What is the IUPAC name of [7-[3-[2-diazenyl-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The IUPAC name of [7-[3-[2-diazenyl-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 126500151) is [7-[3-[2-diazenyl-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.
What is the SMILES notation for [7-[3-[2-diazenyl-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The canonical SMILES for [7-[3-[2-diazenyl-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is [H]/N=N/c1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NCCCN1CCC2(CC1)CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2.
What is the InChIKey of [7-[3-[2-diazenyl-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The InChIKey is QDZMIJINQLQYKI-BMOAPSLCSA-N. The full InChI is InChI=1S/C39H44N6O6S2/c40-44-30-20-25(23-41-24-32(47)27-7-10-31(46)36-28(27)8-11-35(48)43-36)6-9-29(30)42-14-3-15-45-16-12-38(13-17-45)21-26(22-38)51-37(49)39(50,33-4-1-18-52-33)34-5-2-19-53-34/h1-2,4-11,18-20,26,32,40-42,46-47,50H,3,12-17,21-24H2,(H,43,48)/b44-40+/t32-/m0/s1.
What are the key properties of [7-[3-[2-diazenyl-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
[7-[3-[2-diazenyl-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 756.95 g/mol, XLogP of 6.37, 15 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3-[2-diazenyl-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 126500151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).