(3R)-N-ethyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine

C18H20N2OS — CID 135178209

IUPAC(3R)-N-ethyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine
SMILESCCNCC[C@@H](Oc1cccc2cnccc12)c1cccs1
InChIInChI=1S/C18H20N2OS/c1-2-19-11-9-17(18-7-4-12-22-18)21-16-6-3-5-14-13-20-10-8-15(14)16/h3-8,10,12-13,17,19H,2,9,11H2,1H3/t17-/m1/s1
InChIKeyAJMKPXNBSXISRO-QGZVFWFLSA-N
MW312.44 g/mol
LogP4.42
Rot. Bonds7

About (3R)-N-ethyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine

(3R)-N-ethyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine (PubChem CID 135178209) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is (3R)-N-ethyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound Name(3R)-N-ethyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine
PubChem CID135178209
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name(3R)-N-ethyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine
SMILESCCNCC[C@@H](Oc1cccc2cnccc12)c1cccs1
InChIInChI=1S/C18H20N2OS/c1-2-19-11-9-17(18-7-4-12-22-18)21-16-6-3-5-14-13-20-10-8-15(14)16/h3-8,10,12-13,17,19H,2,9,11H2,1H3/t17-/m1/s1
InChIKeyAJMKPXNBSXISRO-QGZVFWFLSA-N
XLogP4.42
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-N-ethyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine with MolForge

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Related Compounds

6-Methoxy-3-thiophen-3-yl-quinoline
CID 10083051
3-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propoxy]-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridine
CID 10287346
6-{5-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propoxy]pyridin-3-yl}isoquinoline
CID 23646998
N-[[5-(7-piperidin-4-yloxyisoquinolin-6-yl)thiophen-2-yl]methyl]pyridin-3-amine
CID 44526822
7-Methoxy-3-thiophen-3-ylisoquinoline
CID 44142278
N-[4-(6-thiophen-3-ylisoquinolin-7-yl)oxycyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 91800625
6-[(3S)-pyrrolidin-3-yl]oxy-4-thiophen-2-ylisoquinoline
CID 156010395
6-[(3S)-pyrrolidin-3-yl]oxy-4-thiophen-3-ylisoquinoline
CID 156013366
US10941138, Example 86
CID 135145255
US10941138, Example 47
CID 135145256
US10941138, Example 46
CID 135145257
US10941138, Example 52
CID 135145276

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine?
The IUPAC name of (3R)-N-ethyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine (CID 135178209) is (3R)-N-ethyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for (3R)-N-ethyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine?
The canonical SMILES for (3R)-N-ethyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine is CCNCC[C@@H](Oc1cccc2cnccc12)c1cccs1.
What is the InChIKey of (3R)-N-ethyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine?
The InChIKey is AJMKPXNBSXISRO-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-2-19-11-9-17(18-7-4-12-22-18)21-16-6-3-5-14-13-20-10-8-15(14)16/h3-8,10,12-13,17,19H,2,9,11H2,1H3/t17-/m1/s1.
What are the key properties of (3R)-N-ethyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine?
(3R)-N-ethyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine has a molecular weight of 312.44 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 135178209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).