2-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C17H24N2OS — CID 81097111

IUPAC2-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESNCC#Cc1ccsc1CN1CCC2(O)CCCCC2C1
InChIInChI=1S/C17H24N2OS/c18-9-3-4-14-6-11-21-16(14)13-19-10-8-17(20)7-2-1-5-15(17)12-19/h6,11,15,20H,1-2,5,7-10,12-13,18H2
InChIKeyNHUNMPAEKOWIDI-UHFFFAOYSA-N
MW304.46 g/mol
LogP2.19
Rot. Bonds2

About 2-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81097111) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 2-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81097111
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name2-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESNCC#Cc1ccsc1CN1CCC2(O)CCCCC2C1
InChIInChI=1S/C17H24N2OS/c18-9-3-4-14-6-11-21-16(14)13-19-10-8-17(20)7-2-1-5-15(17)12-19/h6,11,15,20H,1-2,5,7-10,12-13,18H2
InChIKeyNHUNMPAEKOWIDI-UHFFFAOYSA-N
XLogP2.19
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81097111) is 2-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is NCC#Cc1ccsc1CN1CCC2(O)CCCCC2C1.
What is the InChIKey of 2-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is NHUNMPAEKOWIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c18-9-3-4-14-6-11-21-16(14)13-19-10-8-17(20)7-2-1-5-15(17)12-19/h6,11,15,20H,1-2,5,7-10,12-13,18H2.
What are the key properties of 2-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 304.46 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81097111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).