4-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-3-ynamide

C13H14N2O — CID 170473248

IUPAC4-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-3-ynamide
SMILESNC(=O)CC#Cc1ccc2c(c1)CNCC2
InChIInChI=1S/C13H14N2O/c14-13(16)3-1-2-10-4-5-11-6-7-15-9-12(11)8-10/h4-5,8,15H,3,6-7,9H2,(H2,14,16)
InChIKeyWLDBLQULZOZIPG-UHFFFAOYSA-N
MW214.27 g/mol
LogP0.56
Rot. Bonds1

About 4-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-3-ynamide

4-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-3-ynamide (PubChem CID 170473248) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 4-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-3-ynamide.

Molecular Properties

Compound Name4-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-3-ynamide
PubChem CID170473248
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name4-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-3-ynamide
SMILESNC(=O)CC#Cc1ccc2c(c1)CNCC2
InChIInChI=1S/C13H14N2O/c14-13(16)3-1-2-10-4-5-11-6-7-15-9-12(11)8-10/h4-5,8,15H,3,6-7,9H2,(H2,14,16)
InChIKeyWLDBLQULZOZIPG-UHFFFAOYSA-N
XLogP0.56
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-Methyl-1,2,3,4-tetrahydroisoquinoline
CID 13805378
1,2,3,4-Tetrahydroisoquinoline-7-carboxamide
CID 10727294
7-Phenyl-1,2,3,4-tetrahydroisoquinoline
CID 32400
1,2,3,4-Tetrahydroisoquinolin-7-ylmethanamine
CID 10512185
8-Methyl-1,2,3,4-tetrahydroisoquinoline
CID 15124510
6-(Propan-2-yl)-1,2,3,4-tetrahydroisoquinoline
CID 21354845
1,6-Dimethyl-1,2,3,4-tetrahydroisoquinoline
CID 21476490
7-Ethyl-1,2,3,4-tetrahydroisoquinoline
CID 24257338
7-Methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
CID 45480214
6-Methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
CID 53408436
6,8-Dimethyl-1,2,3,4-tetrahydroisoquinoline
CID 62375581
2-(1,2,3,4-Tetrahydroisoquinolin-5-yl)acetamide
CID 69501810

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-3-ynamide?
The IUPAC name of 4-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-3-ynamide (CID 170473248) is 4-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-3-ynamide.
What is the SMILES notation for 4-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-3-ynamide?
The canonical SMILES for 4-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-3-ynamide is NC(=O)CC#Cc1ccc2c(c1)CNCC2.
What is the InChIKey of 4-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-3-ynamide?
The InChIKey is WLDBLQULZOZIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c14-13(16)3-1-2-10-4-5-11-6-7-15-9-12(11)8-10/h4-5,8,15H,3,6-7,9H2,(H2,14,16).
What are the key properties of 4-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-3-ynamide?
4-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-3-ynamide has a molecular weight of 214.27 g/mol, XLogP of 0.56, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-3-ynamide is sourced from PubChem (CID 170473248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).