N-methyl-2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)hex-5-enamide

C17H24N2O — CID 170105065

IUPACN-methyl-2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)hex-5-enamide
SMILESC=CCCC(C(=O)NC)N1CCc2ccc(C)cc2C1
InChIInChI=1S/C17H24N2O/c1-4-5-6-16(17(20)18-3)19-10-9-14-8-7-13(2)11-15(14)12-19/h4,7-8,11,16H,1,5-6,9-10,12H2,2-3H3,(H,18,20)
InChIKeyXPQDDLUVKRYDPX-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.43
Rot. Bonds5

About N-methyl-2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)hex-5-enamide

N-methyl-2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)hex-5-enamide (PubChem CID 170105065) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is N-methyl-2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)hex-5-enamide.

Molecular Properties

Compound NameN-methyl-2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)hex-5-enamide
PubChem CID170105065
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC NameN-methyl-2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)hex-5-enamide
SMILESC=CCCC(C(=O)NC)N1CCc2ccc(C)cc2C1
InChIInChI=1S/C17H24N2O/c1-4-5-6-16(17(20)18-3)19-10-9-14-8-7-13(2)11-15(14)12-19/h4,7-8,11,16H,1,5-6,9-10,12H2,2-3H3,(H,18,20)
InChIKeyXPQDDLUVKRYDPX-UHFFFAOYSA-N
XLogP2.43
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)hex-5-enamide?
The IUPAC name of N-methyl-2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)hex-5-enamide (CID 170105065) is N-methyl-2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)hex-5-enamide.
What is the SMILES notation for N-methyl-2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)hex-5-enamide?
The canonical SMILES for N-methyl-2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)hex-5-enamide is C=CCCC(C(=O)NC)N1CCc2ccc(C)cc2C1.
What is the InChIKey of N-methyl-2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)hex-5-enamide?
The InChIKey is XPQDDLUVKRYDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-4-5-6-16(17(20)18-3)19-10-9-14-8-7-13(2)11-15(14)12-19/h4,7-8,11,16H,1,5-6,9-10,12H2,2-3H3,(H,18,20).
What are the key properties of N-methyl-2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)hex-5-enamide?
N-methyl-2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)hex-5-enamide has a molecular weight of 272.39 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)hex-5-enamide is sourced from PubChem (CID 170105065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).