(E)-3-cyclobutyl-N-(1-oxo-2H-isoquinolin-5-yl)prop-2-enamide

C16H16N2O2 — CID 166236276

IUPAC(E)-3-cyclobutyl-N-(1-oxo-2H-isoquinolin-5-yl)prop-2-enamide
SMILESO=C(/C=C/C1CCC1)Nc1cccc2c(=O)[nH]ccc12
InChIInChI=1S/C16H16N2O2/c19-15(8-7-11-3-1-4-11)18-14-6-2-5-13-12(14)9-10-17-16(13)20/h2,5-11H,1,3-4H2,(H,17,20)(H,18,19)/b8-7+
InChIKeyRAODCTADWHTFFB-BQYQJAHWSA-N
MW268.32 g/mol
LogP2.82
Rot. Bonds3

About (E)-3-cyclobutyl-N-(1-oxo-2H-isoquinolin-5-yl)prop-2-enamide

(E)-3-cyclobutyl-N-(1-oxo-2H-isoquinolin-5-yl)prop-2-enamide (PubChem CID 166236276) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is (E)-3-cyclobutyl-N-(1-oxo-2H-isoquinolin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-cyclobutyl-N-(1-oxo-2H-isoquinolin-5-yl)prop-2-enamide
PubChem CID166236276
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name(E)-3-cyclobutyl-N-(1-oxo-2H-isoquinolin-5-yl)prop-2-enamide
SMILESO=C(/C=C/C1CCC1)Nc1cccc2c(=O)[nH]ccc12
InChIInChI=1S/C16H16N2O2/c19-15(8-7-11-3-1-4-11)18-14-6-2-5-13-12(14)9-10-17-16(13)20/h2,5-11H,1,3-4H2,(H,17,20)(H,18,19)/b8-7+
InChIKeyRAODCTADWHTFFB-BQYQJAHWSA-N
XLogP2.82
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-3-cyclopropyl-4-hydroxy-N-(1-oxo-2H-isoquinolin-5-yl)pyrrolidine-1-carboxamide
CID 167901515
2,2-dimethyl-N-(1-oxo-2H-isoquinolin-5-yl)propanamide
CID 52936895
(E)-3-cyclohexyl-N-phenylprop-2-enamide
CID 127126956
4-methyl-N-(1-oxo-2H-isoquinolin-5-yl)benzamide
CID 52936781
5-[4-(dimethylamino)phenyl]-N-(1-oxo-2H-isoquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 90827875
3-methyl-N-(1-oxo-2H-isoquinolin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 167945675
4-[[5-(3-carboxylatoprop-2-enoylamino)naphthalen-1-yl]amino]-4-oxobut-2-enoate
CID 4092400
2-methyl-N-(1-oxo-2H-isoquinolin-5-yl)pyridine-4-carboxamide
CID 167952573
3-phenyl-N-[5-(3-phenylprop-2-enoylamino)naphthalen-1-yl]prop-2-enamide
CID 3507012
tert-butyl N-[3-[2-[[(E)-3-cyclopentylprop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate
CID 108920361
5-fluoro-N-(1-oxo-2H-isoquinolin-5-yl)-2,3-dihydroindole-1-carboxamide
CID 167909360
N-(1-oxo-2H-isoquinolin-5-yl)-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
CID 154794120

Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclobutyl-N-(1-oxo-2H-isoquinolin-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-cyclobutyl-N-(1-oxo-2H-isoquinolin-5-yl)prop-2-enamide (CID 166236276) is (E)-3-cyclobutyl-N-(1-oxo-2H-isoquinolin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-cyclobutyl-N-(1-oxo-2H-isoquinolin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-cyclobutyl-N-(1-oxo-2H-isoquinolin-5-yl)prop-2-enamide is O=C(/C=C/C1CCC1)Nc1cccc2c(=O)[nH]ccc12.
What is the InChIKey of (E)-3-cyclobutyl-N-(1-oxo-2H-isoquinolin-5-yl)prop-2-enamide?
The InChIKey is RAODCTADWHTFFB-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H16N2O2/c19-15(8-7-11-3-1-4-11)18-14-6-2-5-13-12(14)9-10-17-16(13)20/h2,5-11H,1,3-4H2,(H,17,20)(H,18,19)/b8-7+.
What are the key properties of (E)-3-cyclobutyl-N-(1-oxo-2H-isoquinolin-5-yl)prop-2-enamide?
(E)-3-cyclobutyl-N-(1-oxo-2H-isoquinolin-5-yl)prop-2-enamide has a molecular weight of 268.32 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclobutyl-N-(1-oxo-2H-isoquinolin-5-yl)prop-2-enamide is sourced from PubChem (CID 166236276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).