4-[hydroxy-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]oxane-4-carbonitrile

C17H22N2O2 — CID 79124522

IUPAC4-[hydroxy-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]oxane-4-carbonitrile
SMILESCN1CCCc2cc(C(O)C3(C#N)CCOCC3)ccc21
InChIInChI=1S/C17H22N2O2/c1-19-8-2-3-13-11-14(4-5-15(13)19)16(20)17(12-18)6-9-21-10-7-17/h4-5,11,16,20H,2-3,6-10H2,1H3
InChIKeyMAMOPNCSPPTQND-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.42
Rot. Bonds2

About 4-[hydroxy-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]oxane-4-carbonitrile

4-[hydroxy-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]oxane-4-carbonitrile (PubChem CID 79124522) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 4-[hydroxy-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[hydroxy-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]oxane-4-carbonitrile
PubChem CID79124522
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name4-[hydroxy-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]oxane-4-carbonitrile
SMILESCN1CCCc2cc(C(O)C3(C#N)CCOCC3)ccc21
InChIInChI=1S/C17H22N2O2/c1-19-8-2-3-13-11-14(4-5-15(13)19)16(20)17(12-18)6-9-21-10-7-17/h4-5,11,16,20H,2-3,6-10H2,1H3
InChIKeyMAMOPNCSPPTQND-UHFFFAOYSA-N
XLogP2.42
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]oxane-4-carbonitrile?
The IUPAC name of 4-[hydroxy-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]oxane-4-carbonitrile (CID 79124522) is 4-[hydroxy-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[hydroxy-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[hydroxy-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]oxane-4-carbonitrile is CN1CCCc2cc(C(O)C3(C#N)CCOCC3)ccc21.
What is the InChIKey of 4-[hydroxy-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]oxane-4-carbonitrile?
The InChIKey is MAMOPNCSPPTQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-19-8-2-3-13-11-14(4-5-15(13)19)16(20)17(12-18)6-9-21-10-7-17/h4-5,11,16,20H,2-3,6-10H2,1H3.
What are the key properties of 4-[hydroxy-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]oxane-4-carbonitrile?
4-[hydroxy-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]oxane-4-carbonitrile has a molecular weight of 286.37 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]oxane-4-carbonitrile is sourced from PubChem (CID 79124522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).