6-[(1E,3E)-1-amino-4-methoxyhexa-1,3,5-trien-2-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine

C21H28N4O — CID 89085387

IUPAC6-[(1E,3E)-1-amino-4-methoxyhexa-1,3,5-trien-2-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine
SMILESC=C/C(=C\C(=C/N)c1cc(NC2CCNCC2)c2c(c1)=CCNC=2)OC
InChIInChI=1S/C21H28N4O/c1-3-19(26-2)11-17(13-22)16-10-15-4-7-24-14-20(15)21(12-16)25-18-5-8-23-9-6-18/h3-4,10-14,18,23-25H,1,5-9,22H2,2H3/b17-13+,19-11+
InChIKeyUUDODVJPZNFDMV-AFFUEUAPSA-N
MW352.48 g/mol
LogP0.99
Rot. Bonds6

About 6-[(1E,3E)-1-amino-4-methoxyhexa-1,3,5-trien-2-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine

6-[(1E,3E)-1-amino-4-methoxyhexa-1,3,5-trien-2-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine (PubChem CID 89085387) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 6-[(1E,3E)-1-amino-4-methoxyhexa-1,3,5-trien-2-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine.

Molecular Properties

Compound Name6-[(1E,3E)-1-amino-4-methoxyhexa-1,3,5-trien-2-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine
PubChem CID89085387
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name6-[(1E,3E)-1-amino-4-methoxyhexa-1,3,5-trien-2-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine
SMILESC=C/C(=C\C(=C/N)c1cc(NC2CCNCC2)c2c(c1)=CCNC=2)OC
InChIInChI=1S/C21H28N4O/c1-3-19(26-2)11-17(13-22)16-10-15-4-7-24-14-20(15)21(12-16)25-18-5-8-23-9-6-18/h3-4,10-14,18,23-25H,1,5-9,22H2,2H3/b17-13+,19-11+
InChIKeyUUDODVJPZNFDMV-AFFUEUAPSA-N
XLogP0.99
TPSA71.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(1E,3E)-1-amino-4-methoxyhexa-1,3,5-trien-2-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine?
The IUPAC name of 6-[(1E,3E)-1-amino-4-methoxyhexa-1,3,5-trien-2-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine (CID 89085387) is 6-[(1E,3E)-1-amino-4-methoxyhexa-1,3,5-trien-2-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine.
What is the SMILES notation for 6-[(1E,3E)-1-amino-4-methoxyhexa-1,3,5-trien-2-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine?
The canonical SMILES for 6-[(1E,3E)-1-amino-4-methoxyhexa-1,3,5-trien-2-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine is C=C/C(=C\C(=C/N)c1cc(NC2CCNCC2)c2c(c1)=CCNC=2)OC.
What is the InChIKey of 6-[(1E,3E)-1-amino-4-methoxyhexa-1,3,5-trien-2-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine?
The InChIKey is UUDODVJPZNFDMV-AFFUEUAPSA-N. The full InChI is InChI=1S/C21H28N4O/c1-3-19(26-2)11-17(13-22)16-10-15-4-7-24-14-20(15)21(12-16)25-18-5-8-23-9-6-18/h3-4,10-14,18,23-25H,1,5-9,22H2,2H3/b17-13+,19-11+.
What are the key properties of 6-[(1E,3E)-1-amino-4-methoxyhexa-1,3,5-trien-2-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine?
6-[(1E,3E)-1-amino-4-methoxyhexa-1,3,5-trien-2-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine has a molecular weight of 352.48 g/mol, XLogP of 0.99, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E,3E)-1-amino-4-methoxyhexa-1,3,5-trien-2-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine is sourced from PubChem (CID 89085387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).