4-[(Z)-1-isoquinolin-6-yl-2-(methylideneamino)ethenyl]-5-methyl-3,6-dihydro-2H-pyran-3-ol

C18H18N2O2 — CID 130436744

IUPAC4-[(Z)-1-isoquinolin-6-yl-2-(methylideneamino)ethenyl]-5-methyl-3,6-dihydro-2H-pyran-3-ol
SMILESC=N/C=C(\C1=C(C)COCC1O)c1ccc2cnccc2c1
InChIInChI=1S/C18H18N2O2/c1-12-10-22-11-17(21)18(12)16(9-19-2)14-3-4-15-8-20-6-5-13(15)7-14/h3-9,17,21H,2,10-11H2,1H3/b16-9-
InChIKeyVYBNDXRUOFLPHU-SXGWCWSVSA-N
MW294.35 g/mol
LogP2.98
Rot. Bonds3

About 4-[(Z)-1-isoquinolin-6-yl-2-(methylideneamino)ethenyl]-5-methyl-3,6-dihydro-2H-pyran-3-ol

4-[(Z)-1-isoquinolin-6-yl-2-(methylideneamino)ethenyl]-5-methyl-3,6-dihydro-2H-pyran-3-ol (PubChem CID 130436744) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-[(Z)-1-isoquinolin-6-yl-2-(methylideneamino)ethenyl]-5-methyl-3,6-dihydro-2H-pyran-3-ol.

Molecular Properties

Compound Name4-[(Z)-1-isoquinolin-6-yl-2-(methylideneamino)ethenyl]-5-methyl-3,6-dihydro-2H-pyran-3-ol
PubChem CID130436744
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name4-[(Z)-1-isoquinolin-6-yl-2-(methylideneamino)ethenyl]-5-methyl-3,6-dihydro-2H-pyran-3-ol
SMILESC=N/C=C(\C1=C(C)COCC1O)c1ccc2cnccc2c1
InChIInChI=1S/C18H18N2O2/c1-12-10-22-11-17(21)18(12)16(9-19-2)14-3-4-15-8-20-6-5-13(15)7-14/h3-9,17,21H,2,10-11H2,1H3/b16-9-
InChIKeyVYBNDXRUOFLPHU-SXGWCWSVSA-N
XLogP2.98
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-isoquinolin-6-yl-2-(methylideneamino)ethenyl]-5-methyl-3,6-dihydro-2H-pyran-3-ol?
The IUPAC name of 4-[(Z)-1-isoquinolin-6-yl-2-(methylideneamino)ethenyl]-5-methyl-3,6-dihydro-2H-pyran-3-ol (CID 130436744) is 4-[(Z)-1-isoquinolin-6-yl-2-(methylideneamino)ethenyl]-5-methyl-3,6-dihydro-2H-pyran-3-ol.
What is the SMILES notation for 4-[(Z)-1-isoquinolin-6-yl-2-(methylideneamino)ethenyl]-5-methyl-3,6-dihydro-2H-pyran-3-ol?
The canonical SMILES for 4-[(Z)-1-isoquinolin-6-yl-2-(methylideneamino)ethenyl]-5-methyl-3,6-dihydro-2H-pyran-3-ol is C=N/C=C(\C1=C(C)COCC1O)c1ccc2cnccc2c1.
What is the InChIKey of 4-[(Z)-1-isoquinolin-6-yl-2-(methylideneamino)ethenyl]-5-methyl-3,6-dihydro-2H-pyran-3-ol?
The InChIKey is VYBNDXRUOFLPHU-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-12-10-22-11-17(21)18(12)16(9-19-2)14-3-4-15-8-20-6-5-13(15)7-14/h3-9,17,21H,2,10-11H2,1H3/b16-9-.
What are the key properties of 4-[(Z)-1-isoquinolin-6-yl-2-(methylideneamino)ethenyl]-5-methyl-3,6-dihydro-2H-pyran-3-ol?
4-[(Z)-1-isoquinolin-6-yl-2-(methylideneamino)ethenyl]-5-methyl-3,6-dihydro-2H-pyran-3-ol has a molecular weight of 294.35 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-isoquinolin-6-yl-2-(methylideneamino)ethenyl]-5-methyl-3,6-dihydro-2H-pyran-3-ol is sourced from PubChem (CID 130436744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).