methane;quinolin-6-ol;quinolin-6-yl acetate;1,2,3,4-tetrahydroquinolin-6-yl acetate

C32H33N3O5 — CID 158137982

IUPACmethane;quinolin-6-ol;quinolin-6-yl acetate;1,2,3,4-tetrahydroquinolin-6-yl acetate
SMILESC.CC(=O)Oc1ccc2c(c1)CCCN2.CC(=O)Oc1ccc2ncccc2c1.Oc1ccc2ncccc2c1
InChIInChI=1S/C11H13NO2.C11H9NO2.C9H7NO.CH4/c2*1-8(13)14-10-4-5-11-9(7-10)3-2-6-12-11;11-8-3-4-9-7(6-8)2-1-5-10-9;/h4-5,7,12H,2-3,6H2,1H3;2-7H,1H3;1-6,11H;1H4
InChIKeyFTOWEFXSAZWJNJ-UHFFFAOYSA-N
MW539.63 g/mol
LogP6.71
Rot. Bonds2

About methane;quinolin-6-ol;quinolin-6-yl acetate;1,2,3,4-tetrahydroquinolin-6-yl acetate

methane;quinolin-6-ol;quinolin-6-yl acetate;1,2,3,4-tetrahydroquinolin-6-yl acetate (PubChem CID 158137982) has the molecular formula C32H33N3O5 and a molecular weight of 539.63 g/mol. Its IUPAC name is methane;quinolin-6-ol;quinolin-6-yl acetate;1,2,3,4-tetrahydroquinolin-6-yl acetate.

Molecular Properties

Compound Namemethane;quinolin-6-ol;quinolin-6-yl acetate;1,2,3,4-tetrahydroquinolin-6-yl acetate
PubChem CID158137982
Molecular FormulaC32H33N3O5
Molecular Weight539.63 g/mol
Exact Mass539.24
IUPAC Namemethane;quinolin-6-ol;quinolin-6-yl acetate;1,2,3,4-tetrahydroquinolin-6-yl acetate
SMILESC.CC(=O)Oc1ccc2c(c1)CCCN2.CC(=O)Oc1ccc2ncccc2c1.Oc1ccc2ncccc2c1
InChIInChI=1S/C11H13NO2.C11H9NO2.C9H7NO.CH4/c2*1-8(13)14-10-4-5-11-9(7-10)3-2-6-12-11;11-8-3-4-9-7(6-8)2-1-5-10-9;/h4-5,7,12H,2-3,6H2,1H3;2-7H,1H3;1-6,11H;1H4
InChIKeyFTOWEFXSAZWJNJ-UHFFFAOYSA-N
XLogP6.71
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[(3R,4R)-1-heptyl-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]ethanamine;oxalic acid
CID 44533400
4-[2-[4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]quinolin-6-yl]oxyethyl]morpholine;oxalic acid
CID 44533994
4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(piperidin-3-ylmethoxy)quinoline;hydrochloride
CID 44533996
4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(2-piperidin-4-ylethoxy)quinoline;hydrochloride
CID 44534002
4-[4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]quinolin-6-yl]oxybutylurea;oxalic acid
CID 44534024
1-[(3S,4R)-1-heptyl-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]-N-methylmethanamine;oxalic acid
CID 44534071
4-[3-[(3R,4R)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-4-yl]propyl]quinolin-6-ol
CID 44534461
(1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[2-[3-(trifluoromethyl)phenoxy]ethylamino]piperidin-1-yl]ethanol;oxalic acid
CID 44534767
(1R)-1-(6-methoxyquinolin-4-yl)-2-[4-(2-pyridin-4-yloxyethylamino)piperidin-1-yl]ethanol;oxalic acid
CID 44534879
(1R)-2-[4-[2-(2-fluoro-6-methylphenoxy)ethylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid
CID 44535034
1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;oxalic acid
CID 44535106
(1R)-2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid
CID 44535156

Frequently Asked Questions

What is the IUPAC name of methane;quinolin-6-ol;quinolin-6-yl acetate;1,2,3,4-tetrahydroquinolin-6-yl acetate?
The IUPAC name of methane;quinolin-6-ol;quinolin-6-yl acetate;1,2,3,4-tetrahydroquinolin-6-yl acetate (CID 158137982) is methane;quinolin-6-ol;quinolin-6-yl acetate;1,2,3,4-tetrahydroquinolin-6-yl acetate.
What is the SMILES notation for methane;quinolin-6-ol;quinolin-6-yl acetate;1,2,3,4-tetrahydroquinolin-6-yl acetate?
The canonical SMILES for methane;quinolin-6-ol;quinolin-6-yl acetate;1,2,3,4-tetrahydroquinolin-6-yl acetate is C.CC(=O)Oc1ccc2c(c1)CCCN2.CC(=O)Oc1ccc2ncccc2c1.Oc1ccc2ncccc2c1.
What is the InChIKey of methane;quinolin-6-ol;quinolin-6-yl acetate;1,2,3,4-tetrahydroquinolin-6-yl acetate?
The InChIKey is FTOWEFXSAZWJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2.C11H9NO2.C9H7NO.CH4/c2*1-8(13)14-10-4-5-11-9(7-10)3-2-6-12-11;11-8-3-4-9-7(6-8)2-1-5-10-9;/h4-5,7,12H,2-3,6H2,1H3;2-7H,1H3;1-6,11H;1H4.
What are the key properties of methane;quinolin-6-ol;quinolin-6-yl acetate;1,2,3,4-tetrahydroquinolin-6-yl acetate?
methane;quinolin-6-ol;quinolin-6-yl acetate;1,2,3,4-tetrahydroquinolin-6-yl acetate has a molecular weight of 539.63 g/mol, XLogP of 6.71, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;quinolin-6-ol;quinolin-6-yl acetate;1,2,3,4-tetrahydroquinolin-6-yl acetate is sourced from PubChem (CID 158137982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).