N-but-3-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

C14H16N2O — CID 114417295

IUPACN-but-3-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILESC#CC(C)NC(=O)C1NCCc2ccccc21
InChIInChI=1S/C14H16N2O/c1-3-10(2)16-14(17)13-12-7-5-4-6-11(12)8-9-15-13/h1,4-7,10,13,15H,8-9H2,2H3,(H,16,17)
InChIKeyXYLUZLDXFSZMGS-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.01
Rot. Bonds2

About N-but-3-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

N-but-3-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (PubChem CID 114417295) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is N-but-3-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-but-3-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
PubChem CID114417295
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC NameN-but-3-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILESC#CC(C)NC(=O)C1NCCc2ccccc21
InChIInChI=1S/C14H16N2O/c1-3-10(2)16-14(17)13-12-7-5-4-6-11(12)8-9-15-13/h1,4-7,10,13,15H,8-9H2,2H3,(H,16,17)
InChIKeyXYLUZLDXFSZMGS-UHFFFAOYSA-N
XLogP1.01
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.01
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

N-(1-ethylsulfanylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 115739946
N-[(1S)-1-pyridin-2-ylethyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 81392055
N-hexan-3-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 62118209
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 103815072
(2S)-2-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)pentanoic acid
CID 107565087
N-phenyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride
CID 23333350
methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86324756
argon;1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 160886017
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 107852864
sodium (1R)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 122531352
1,2,3,4-tetrahydroisoquinoline-1-carboxamide;dihydrochloride
CID 173135216
N-cyclopropylsulfonyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 103308291

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The IUPAC name of N-but-3-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (CID 114417295) is N-but-3-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.
What is the SMILES notation for N-but-3-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The canonical SMILES for N-but-3-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is C#CC(C)NC(=O)C1NCCc2ccccc21.
What is the InChIKey of N-but-3-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The InChIKey is XYLUZLDXFSZMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-3-10(2)16-14(17)13-12-7-5-4-6-11(12)8-9-15-13/h1,4-7,10,13,15H,8-9H2,2H3,(H,16,17).
What are the key properties of N-but-3-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
N-but-3-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide has a molecular weight of 228.30 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is sourced from PubChem (CID 114417295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).