N-benzyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine

C23H22N2OS — CID 135145300

IUPACN-benzyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine
SMILESc1ccc(CNCCC(Oc2cccc3cnccc23)c2cccs2)cc1
InChIInChI=1S/C23H22N2OS/c1-2-6-18(7-3-1)16-24-14-12-22(23-10-5-15-27-23)26-21-9-4-8-19-17-25-13-11-20(19)21/h1-11,13,15,17,22,24H,12,14,16H2
InChIKeyIAMRRUGFSHBGFN-UHFFFAOYSA-N
MW374.51 g/mol
LogP5.60
Rot. Bonds8

About N-benzyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine

N-benzyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine (PubChem CID 135145300) has the molecular formula C23H22N2OS and a molecular weight of 374.51 g/mol. Its IUPAC name is N-benzyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine
PubChem CID135145300
Molecular FormulaC23H22N2OS
Molecular Weight374.51 g/mol
Exact Mass374.15
IUPAC NameN-benzyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine
SMILESc1ccc(CNCCC(Oc2cccc3cnccc23)c2cccs2)cc1
InChIInChI=1S/C23H22N2OS/c1-2-6-18(7-3-1)16-24-14-12-22(23-10-5-15-27-23)26-21-9-4-8-19-17-25-13-11-20(19)21/h1-11,13,15,17,22,24H,12,14,16H2
InChIKeyIAMRRUGFSHBGFN-UHFFFAOYSA-N
XLogP5.60
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.51
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine?
The IUPAC name of N-benzyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine (CID 135145300) is N-benzyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for N-benzyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine?
The canonical SMILES for N-benzyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine is c1ccc(CNCCC(Oc2cccc3cnccc23)c2cccs2)cc1.
What is the InChIKey of N-benzyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine?
The InChIKey is IAMRRUGFSHBGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2OS/c1-2-6-18(7-3-1)16-24-14-12-22(23-10-5-15-27-23)26-21-9-4-8-19-17-25-13-11-20(19)21/h1-11,13,15,17,22,24H,12,14,16H2.
What are the key properties of N-benzyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine?
N-benzyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine has a molecular weight of 374.51 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 135145300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).