(2R)-N-(isoquinolin-6-ylmethyl)-6-thiophen-3-ylhexan-2-amine

C20H24N2S — CID 159499848

IUPAC(2R)-N-(isoquinolin-6-ylmethyl)-6-thiophen-3-ylhexan-2-amine
SMILESC[C@H](CCCCc1ccsc1)NCc1ccc2cnccc2c1
InChIInChI=1S/C20H24N2S/c1-16(4-2-3-5-17-9-11-23-15-17)22-13-18-6-7-20-14-21-10-8-19(20)12-18/h6-12,14-16,22H,2-5,13H2,1H3/t16-/m1/s1
InChIKeyLZFYQKYXGICHTE-MRXNPFEDSA-N
MW324.49 g/mol
LogP5.19
Rot. Bonds8

About (2R)-N-(isoquinolin-6-ylmethyl)-6-thiophen-3-ylhexan-2-amine

(2R)-N-(isoquinolin-6-ylmethyl)-6-thiophen-3-ylhexan-2-amine (PubChem CID 159499848) has the molecular formula C20H24N2S and a molecular weight of 324.49 g/mol. Its IUPAC name is (2R)-N-(isoquinolin-6-ylmethyl)-6-thiophen-3-ylhexan-2-amine.

Molecular Properties

Compound Name(2R)-N-(isoquinolin-6-ylmethyl)-6-thiophen-3-ylhexan-2-amine
PubChem CID159499848
Molecular FormulaC20H24N2S
Molecular Weight324.49 g/mol
Exact Mass324.17
IUPAC Name(2R)-N-(isoquinolin-6-ylmethyl)-6-thiophen-3-ylhexan-2-amine
SMILESC[C@H](CCCCc1ccsc1)NCc1ccc2cnccc2c1
InChIInChI=1S/C20H24N2S/c1-16(4-2-3-5-17-9-11-23-15-17)22-13-18-6-7-20-14-21-10-8-19(20)12-18/h6-12,14-16,22H,2-5,13H2,1H3/t16-/m1/s1
InChIKeyLZFYQKYXGICHTE-MRXNPFEDSA-N
XLogP5.19
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.49
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-N-(isoquinolin-6-ylmethyl)-6-thiophen-3-ylhexan-2-amine with MolForge

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Related Compounds

(2R)-N-(isoquinolin-6-ylmethyl)-6-(4-phenylphenyl)hexan-2-amine
CID 159200928
(2R)-6-[4-(2-aminoethyl)phenyl]-N-(isoquinolin-6-ylmethyl)hexan-2-amine
CID 158414323
(2R)-N-(isoquinolin-6-ylmethyl)-6-(1,2-thiazol-3-yl)hexan-2-amine
CID 157247655
N-(isoquinolin-6-ylmethyl)heptan-2-amine
CID 107037843
(2R)-N-(isoquinolin-6-ylmethyl)nonan-2-amine
CID 160577126
(2R)-6-(3-fluorophenyl)-N-(isoquinolin-6-ylmethyl)hexan-2-amine;hydrochloride
CID 159382135
(1R,6R)-6-(isoquinolin-6-ylmethylamino)-1-phenylheptan-1-ol;hydrochloride
CID 158232462
(1S,5R)-1-(4-fluorophenyl)-5-(isoquinolin-6-ylmethylamino)hexan-1-ol
CID 157353880
(1S)-N-(isoquinolin-6-ylmethyl)-1-thiophen-2-ylethanamine
CID 107038718
(2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoic acid
CID 158703446
(5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoic acid;methane
CID 159572075
(2R)-N-[(4-methylisoquinolin-6-yl)methyl]-6-phenylhexan-2-amine;hydrochloride
CID 158759020

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(isoquinolin-6-ylmethyl)-6-thiophen-3-ylhexan-2-amine?
The IUPAC name of (2R)-N-(isoquinolin-6-ylmethyl)-6-thiophen-3-ylhexan-2-amine (CID 159499848) is (2R)-N-(isoquinolin-6-ylmethyl)-6-thiophen-3-ylhexan-2-amine.
What is the SMILES notation for (2R)-N-(isoquinolin-6-ylmethyl)-6-thiophen-3-ylhexan-2-amine?
The canonical SMILES for (2R)-N-(isoquinolin-6-ylmethyl)-6-thiophen-3-ylhexan-2-amine is C[C@H](CCCCc1ccsc1)NCc1ccc2cnccc2c1.
What is the InChIKey of (2R)-N-(isoquinolin-6-ylmethyl)-6-thiophen-3-ylhexan-2-amine?
The InChIKey is LZFYQKYXGICHTE-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H24N2S/c1-16(4-2-3-5-17-9-11-23-15-17)22-13-18-6-7-20-14-21-10-8-19(20)12-18/h6-12,14-16,22H,2-5,13H2,1H3/t16-/m1/s1.
What are the key properties of (2R)-N-(isoquinolin-6-ylmethyl)-6-thiophen-3-ylhexan-2-amine?
(2R)-N-(isoquinolin-6-ylmethyl)-6-thiophen-3-ylhexan-2-amine has a molecular weight of 324.49 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(isoquinolin-6-ylmethyl)-6-thiophen-3-ylhexan-2-amine is sourced from PubChem (CID 159499848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).