1-acetyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]piperidine-4-carboxamide

C21H27N3O2 — CID 71792776

IUPAC1-acetyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)NCC#CCN2CCc3ccccc3C2)CC1
InChIInChI=1S/C21H27N3O2/c1-17(25)24-14-9-19(10-15-24)21(26)22-11-4-5-12-23-13-8-18-6-2-3-7-20(18)16-23/h2-3,6-7,19H,8-16H2,1H3,(H,22,26)
InChIKeyYNNQZFDEQWQVGR-UHFFFAOYSA-N
MW353.47 g/mol
LogP1.42
Rot. Bonds3

About 1-acetyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]piperidine-4-carboxamide

1-acetyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]piperidine-4-carboxamide (PubChem CID 71792776) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-acetyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]piperidine-4-carboxamide
PubChem CID71792776
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-acetyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)NCC#CCN2CCc3ccccc3C2)CC1
InChIInChI=1S/C21H27N3O2/c1-17(25)24-14-9-19(10-15-24)21(26)22-11-4-5-12-23-13-8-18-6-2-3-7-20(18)16-23/h2-3,6-7,19H,8-16H2,1H3,(H,22,26)
InChIKeyYNNQZFDEQWQVGR-UHFFFAOYSA-N
XLogP1.42
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 71792795
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 17127006
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-ethoxyacetamide
CID 71792780
(E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-phenylprop-2-enamide
CID 56766035
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-[(4-methoxyphenyl)methyl]urea
CID 71792825
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]ethanone
CID 119103450
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-(1-methylindol-3-yl)acetamide
CID 71792770
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 32767562
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]cyclopropanecarboxamide
CID 47163209
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487
1-acetyl-N-(2-benzamidoethyl)piperidine-4-carboxamide
CID 42878771
1-acetyl-N-[2-(2-hydroxyphenyl)ethyl]piperidine-4-carboxamide
CID 110672379

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]piperidine-4-carboxamide (CID 71792776) is 1-acetyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)NCC#CCN2CCc3ccccc3C2)CC1.
What is the InChIKey of 1-acetyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]piperidine-4-carboxamide?
The InChIKey is YNNQZFDEQWQVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-17(25)24-14-9-19(10-15-24)21(26)22-11-4-5-12-23-13-8-18-6-2-3-7-20(18)16-23/h2-3,6-7,19H,8-16H2,1H3,(H,22,26).
What are the key properties of 1-acetyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]piperidine-4-carboxamide?
1-acetyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]piperidine-4-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]piperidine-4-carboxamide is sourced from PubChem (CID 71792776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).