1,4-dioxan-2-ylmethyl (2Z)-2-[6-(2-cyclopropylethyl)-2-formyl-3,4-dihydroisoquinolin-1-ylidene]-N-methylethanimidate

C23H30N2O4 — CID 166986910

IUPAC1,4-dioxan-2-ylmethyl (2Z)-2-[6-(2-cyclopropylethyl)-2-formyl-3,4-dihydroisoquinolin-1-ylidene]-N-methylethanimidate
SMILESC/N=C(/C=C1/c2ccc(CCC3CC3)cc2CCN1C=O)OCC1COCCO1
InChIInChI=1S/C23H30N2O4/c1-24-23(29-15-20-14-27-10-11-28-20)13-22-21-7-6-18(5-4-17-2-3-17)12-19(21)8-9-25(22)16-26/h6-7,12-13,16-17,20H,2-5,8-11,14-15H2,1H3/b22-13-,24-23-
InChIKeyHCWFHLCGAZXONB-OQCIYUAISA-N
MW398.50 g/mol
LogP2.84
Rot. Bonds7

About 1,4-dioxan-2-ylmethyl (2Z)-2-[6-(2-cyclopropylethyl)-2-formyl-3,4-dihydroisoquinolin-1-ylidene]-N-methylethanimidate

1,4-dioxan-2-ylmethyl (2Z)-2-[6-(2-cyclopropylethyl)-2-formyl-3,4-dihydroisoquinolin-1-ylidene]-N-methylethanimidate (PubChem CID 166986910) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 1,4-dioxan-2-ylmethyl (2Z)-2-[6-(2-cyclopropylethyl)-2-formyl-3,4-dihydroisoquinolin-1-ylidene]-N-methylethanimidate.

Molecular Properties

Compound Name1,4-dioxan-2-ylmethyl (2Z)-2-[6-(2-cyclopropylethyl)-2-formyl-3,4-dihydroisoquinolin-1-ylidene]-N-methylethanimidate
PubChem CID166986910
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name1,4-dioxan-2-ylmethyl (2Z)-2-[6-(2-cyclopropylethyl)-2-formyl-3,4-dihydroisoquinolin-1-ylidene]-N-methylethanimidate
SMILESC/N=C(/C=C1/c2ccc(CCC3CC3)cc2CCN1C=O)OCC1COCCO1
InChIInChI=1S/C23H30N2O4/c1-24-23(29-15-20-14-27-10-11-28-20)13-22-21-7-6-18(5-4-17-2-3-17)12-19(21)8-9-25(22)16-26/h6-7,12-13,16-17,20H,2-5,8-11,14-15H2,1H3/b22-13-,24-23-
InChIKeyHCWFHLCGAZXONB-OQCIYUAISA-N
XLogP2.84
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxan-2-ylmethyl (2Z)-2-[6-(2-cyclopropylethyl)-2-formyl-3,4-dihydroisoquinolin-1-ylidene]-N-methylethanimidate?
The IUPAC name of 1,4-dioxan-2-ylmethyl (2Z)-2-[6-(2-cyclopropylethyl)-2-formyl-3,4-dihydroisoquinolin-1-ylidene]-N-methylethanimidate (CID 166986910) is 1,4-dioxan-2-ylmethyl (2Z)-2-[6-(2-cyclopropylethyl)-2-formyl-3,4-dihydroisoquinolin-1-ylidene]-N-methylethanimidate.
What is the SMILES notation for 1,4-dioxan-2-ylmethyl (2Z)-2-[6-(2-cyclopropylethyl)-2-formyl-3,4-dihydroisoquinolin-1-ylidene]-N-methylethanimidate?
The canonical SMILES for 1,4-dioxan-2-ylmethyl (2Z)-2-[6-(2-cyclopropylethyl)-2-formyl-3,4-dihydroisoquinolin-1-ylidene]-N-methylethanimidate is C/N=C(/C=C1/c2ccc(CCC3CC3)cc2CCN1C=O)OCC1COCCO1.
What is the InChIKey of 1,4-dioxan-2-ylmethyl (2Z)-2-[6-(2-cyclopropylethyl)-2-formyl-3,4-dihydroisoquinolin-1-ylidene]-N-methylethanimidate?
The InChIKey is HCWFHLCGAZXONB-OQCIYUAISA-N. The full InChI is InChI=1S/C23H30N2O4/c1-24-23(29-15-20-14-27-10-11-28-20)13-22-21-7-6-18(5-4-17-2-3-17)12-19(21)8-9-25(22)16-26/h6-7,12-13,16-17,20H,2-5,8-11,14-15H2,1H3/b22-13-,24-23-.
What are the key properties of 1,4-dioxan-2-ylmethyl (2Z)-2-[6-(2-cyclopropylethyl)-2-formyl-3,4-dihydroisoquinolin-1-ylidene]-N-methylethanimidate?
1,4-dioxan-2-ylmethyl (2Z)-2-[6-(2-cyclopropylethyl)-2-formyl-3,4-dihydroisoquinolin-1-ylidene]-N-methylethanimidate has a molecular weight of 398.50 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxan-2-ylmethyl (2Z)-2-[6-(2-cyclopropylethyl)-2-formyl-3,4-dihydroisoquinolin-1-ylidene]-N-methylethanimidate is sourced from PubChem (CID 166986910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).