ethane;5-[[3-[[2-ethenyl-4-hydroxy-3-(methylamino)anilino]methyl]phenyl]methylamino]quinolin-8-ol

C28H32N4O2 — CID 143149146

IUPACethane;5-[[3-[[2-ethenyl-4-hydroxy-3-(methylamino)anilino]methyl]phenyl]methylamino]quinolin-8-ol
SMILESC=Cc1c(NCc2cccc(CNc3ccc(O)c4ncccc34)c2)ccc(O)c1NC.CC
InChIInChI=1S/C26H26N4O2.C2H6/c1-3-19-21(9-11-23(31)25(19)27-2)29-15-17-6-4-7-18(14-17)16-30-22-10-12-24(32)26-20(22)8-5-13-28-26;1-2/h3-14,27,29-32H,1,15-16H2,2H3;1-2H3
InChIKeyOTUHCQGPPUDJSS-UHFFFAOYSA-N
MW456.59 g/mol
LogP6.58
Rot. Bonds8

About ethane;5-[[3-[[2-ethenyl-4-hydroxy-3-(methylamino)anilino]methyl]phenyl]methylamino]quinolin-8-ol

ethane;5-[[3-[[2-ethenyl-4-hydroxy-3-(methylamino)anilino]methyl]phenyl]methylamino]quinolin-8-ol (PubChem CID 143149146) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is ethane;5-[[3-[[2-ethenyl-4-hydroxy-3-(methylamino)anilino]methyl]phenyl]methylamino]quinolin-8-ol.

Molecular Properties

Compound Nameethane;5-[[3-[[2-ethenyl-4-hydroxy-3-(methylamino)anilino]methyl]phenyl]methylamino]quinolin-8-ol
PubChem CID143149146
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Nameethane;5-[[3-[[2-ethenyl-4-hydroxy-3-(methylamino)anilino]methyl]phenyl]methylamino]quinolin-8-ol
SMILESC=Cc1c(NCc2cccc(CNc3ccc(O)c4ncccc34)c2)ccc(O)c1NC.CC
InChIInChI=1S/C26H26N4O2.C2H6/c1-3-19-21(9-11-23(31)25(19)27-2)29-15-17-6-4-7-18(14-17)16-30-22-10-12-24(32)26-20(22)8-5-13-28-26;1-2/h3-14,27,29-32H,1,15-16H2,2H3;1-2H3
InChIKeyOTUHCQGPPUDJSS-UHFFFAOYSA-N
XLogP6.58
TPSA89.44 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 56.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;5-[[3-[[2-ethenyl-4-hydroxy-3-(methylamino)anilino]methyl]phenyl]methylamino]quinolin-8-ol?
The IUPAC name of ethane;5-[[3-[[2-ethenyl-4-hydroxy-3-(methylamino)anilino]methyl]phenyl]methylamino]quinolin-8-ol (CID 143149146) is ethane;5-[[3-[[2-ethenyl-4-hydroxy-3-(methylamino)anilino]methyl]phenyl]methylamino]quinolin-8-ol.
What is the SMILES notation for ethane;5-[[3-[[2-ethenyl-4-hydroxy-3-(methylamino)anilino]methyl]phenyl]methylamino]quinolin-8-ol?
The canonical SMILES for ethane;5-[[3-[[2-ethenyl-4-hydroxy-3-(methylamino)anilino]methyl]phenyl]methylamino]quinolin-8-ol is C=Cc1c(NCc2cccc(CNc3ccc(O)c4ncccc34)c2)ccc(O)c1NC.CC.
What is the InChIKey of ethane;5-[[3-[[2-ethenyl-4-hydroxy-3-(methylamino)anilino]methyl]phenyl]methylamino]quinolin-8-ol?
The InChIKey is OTUHCQGPPUDJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2.C2H6/c1-3-19-21(9-11-23(31)25(19)27-2)29-15-17-6-4-7-18(14-17)16-30-22-10-12-24(32)26-20(22)8-5-13-28-26;1-2/h3-14,27,29-32H,1,15-16H2,2H3;1-2H3.
What are the key properties of ethane;5-[[3-[[2-ethenyl-4-hydroxy-3-(methylamino)anilino]methyl]phenyl]methylamino]quinolin-8-ol?
ethane;5-[[3-[[2-ethenyl-4-hydroxy-3-(methylamino)anilino]methyl]phenyl]methylamino]quinolin-8-ol has a molecular weight of 456.59 g/mol, XLogP of 6.58, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[[3-[[2-ethenyl-4-hydroxy-3-(methylamino)anilino]methyl]phenyl]methylamino]quinolin-8-ol is sourced from PubChem (CID 143149146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).