3-[3-(methoxymethyl)-8-piperidin-1-yl-2H-isoquinolin-1-ylidene]-2-methylprop-2-en-1-imine

C20H25N3O — CID 177153305

IUPAC3-[3-(methoxymethyl)-8-piperidin-1-yl-2H-isoquinolin-1-ylidene]-2-methylprop-2-en-1-imine
SMILES[H]/N=C/C(C)=C=C1NC(COC)=Cc2cccc(N3CCCCC3)c21
InChIInChI=1S/C20H25N3O/c1-15(13-21)11-18-20-16(12-17(22-18)14-24-2)7-6-8-19(20)23-9-4-3-5-10-23/h6-8,12-13,21-22H,3-5,9-10,14H2,1-2H3/b21-13+
InChIKeyIPZNONNSQRXCFQ-FYJGNVAPSA-N
MW323.44 g/mol
LogP3.80
Rot. Bonds4

About 3-[3-(methoxymethyl)-8-piperidin-1-yl-2H-isoquinolin-1-ylidene]-2-methylprop-2-en-1-imine

3-[3-(methoxymethyl)-8-piperidin-1-yl-2H-isoquinolin-1-ylidene]-2-methylprop-2-en-1-imine (PubChem CID 177153305) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 3-[3-(methoxymethyl)-8-piperidin-1-yl-2H-isoquinolin-1-ylidene]-2-methylprop-2-en-1-imine.

Molecular Properties

Compound Name3-[3-(methoxymethyl)-8-piperidin-1-yl-2H-isoquinolin-1-ylidene]-2-methylprop-2-en-1-imine
PubChem CID177153305
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name3-[3-(methoxymethyl)-8-piperidin-1-yl-2H-isoquinolin-1-ylidene]-2-methylprop-2-en-1-imine
SMILES[H]/N=C/C(C)=C=C1NC(COC)=Cc2cccc(N3CCCCC3)c21
InChIInChI=1S/C20H25N3O/c1-15(13-21)11-18-20-16(12-17(22-18)14-24-2)7-6-8-19(20)23-9-4-3-5-10-23/h6-8,12-13,21-22H,3-5,9-10,14H2,1-2H3/b21-13+
InChIKeyIPZNONNSQRXCFQ-FYJGNVAPSA-N
XLogP3.80
TPSA48.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.80
H-Bond Donors ≤ 52
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 3-[3-(methoxymethyl)-8-piperidin-1-yl-2H-isoquinolin-1-ylidene]-2-methylprop-2-en-1-imine?
The IUPAC name of 3-[3-(methoxymethyl)-8-piperidin-1-yl-2H-isoquinolin-1-ylidene]-2-methylprop-2-en-1-imine (CID 177153305) is 3-[3-(methoxymethyl)-8-piperidin-1-yl-2H-isoquinolin-1-ylidene]-2-methylprop-2-en-1-imine.
What is the SMILES notation for 3-[3-(methoxymethyl)-8-piperidin-1-yl-2H-isoquinolin-1-ylidene]-2-methylprop-2-en-1-imine?
The canonical SMILES for 3-[3-(methoxymethyl)-8-piperidin-1-yl-2H-isoquinolin-1-ylidene]-2-methylprop-2-en-1-imine is [H]/N=C/C(C)=C=C1NC(COC)=Cc2cccc(N3CCCCC3)c21.
What is the InChIKey of 3-[3-(methoxymethyl)-8-piperidin-1-yl-2H-isoquinolin-1-ylidene]-2-methylprop-2-en-1-imine?
The InChIKey is IPZNONNSQRXCFQ-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H25N3O/c1-15(13-21)11-18-20-16(12-17(22-18)14-24-2)7-6-8-19(20)23-9-4-3-5-10-23/h6-8,12-13,21-22H,3-5,9-10,14H2,1-2H3/b21-13+.
What are the key properties of 3-[3-(methoxymethyl)-8-piperidin-1-yl-2H-isoquinolin-1-ylidene]-2-methylprop-2-en-1-imine?
3-[3-(methoxymethyl)-8-piperidin-1-yl-2H-isoquinolin-1-ylidene]-2-methylprop-2-en-1-imine has a molecular weight of 323.44 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methoxymethyl)-8-piperidin-1-yl-2H-isoquinolin-1-ylidene]-2-methylprop-2-en-1-imine is sourced from PubChem (CID 177153305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).