N-(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)prop-2-enamide

C14H16N2O2 — CID 143049262

IUPACN-(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)prop-2-enamide
SMILESC=CC(=O)Nc1cccc2c1CN(C(C)=O)CC2
InChIInChI=1S/C14H16N2O2/c1-3-14(18)15-13-6-4-5-11-7-8-16(10(2)17)9-12(11)13/h3-6H,1,7-9H2,2H3,(H,15,18)
InChIKeyFBKPQSKJUQNVOF-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.72
Rot. Bonds2

About N-(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)prop-2-enamide

N-(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)prop-2-enamide (PubChem CID 143049262) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is N-(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)prop-2-enamide
PubChem CID143049262
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC NameN-(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)prop-2-enamide
SMILESC=CC(=O)Nc1cccc2c1CN(C(C)=O)CC2
InChIInChI=1S/C14H16N2O2/c1-3-14(18)15-13-6-4-5-11-7-8-16(10(2)17)9-12(11)13/h3-6H,1,7-9H2,2H3,(H,15,18)
InChIKeyFBKPQSKJUQNVOF-UHFFFAOYSA-N
XLogP1.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)prop-2-enamide?
The IUPAC name of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)prop-2-enamide (CID 143049262) is N-(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)prop-2-enamide.
What is the SMILES notation for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)prop-2-enamide?
The canonical SMILES for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)prop-2-enamide is C=CC(=O)Nc1cccc2c1CN(C(C)=O)CC2.
What is the InChIKey of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)prop-2-enamide?
The InChIKey is FBKPQSKJUQNVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-3-14(18)15-13-6-4-5-11-7-8-16(10(2)17)9-12(11)13/h3-6H,1,7-9H2,2H3,(H,15,18).
What are the key properties of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)prop-2-enamide?
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)prop-2-enamide has a molecular weight of 244.29 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)prop-2-enamide is sourced from PubChem (CID 143049262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).