(E)-3-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-methylprop-2-enamide

C24H26N4O2 — CID 168294910

IUPAC(E)-3-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-methylprop-2-enamide
SMILESCCC1=CC2=C(C=C(C=N2)CN3CCC4=C(C3)C=CC(=C4)/C=C/C(=O)NC)NC1=O
InChIInChI=1S/C24H26N4O2/c1-3-18-12-21-22(27-24(18)30)11-17(13-26-21)14-28-9-8-19-10-16(4-6-20(19)15-28)5-7-23(29)25-2/h4-7,10-13H,3,8-9,14-15H2,1-2H3,(H,25,29)(H,27,30)/b7-5+
InChIKeyYYUSEXNQXFAVSQ-FNORWQNLSA-N
MW402.50 g/mol
LogP2.20
Rot. Bonds5

About (E)-3-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-methylprop-2-enamide

(E)-3-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-methylprop-2-enamide (PubChem CID 168294910) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is (E)-3-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-methylprop-2-enamide
PubChem CID168294910
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name(E)-3-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-methylprop-2-enamide
SMILESCCC1=CC2=C(C=C(C=N2)CN3CCC4=C(C3)C=CC(=C4)/C=C/C(=O)NC)NC1=O
InChIInChI=1S/C24H26N4O2/c1-3-18-12-21-22(27-24(18)30)11-17(13-26-21)14-28-9-8-19-10-16(4-6-20(19)15-28)5-7-23(29)25-2/h4-7,10-13H,3,8-9,14-15H2,1-2H3,(H,25,29)(H,27,30)/b7-5+
InChIKeyYYUSEXNQXFAVSQ-FNORWQNLSA-N
XLogP2.20
TPSA74.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity703

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-methylprop-2-enamide with MolForge

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Related Compounds

Tagorizine
CID 6436051
benzo[c][1,5]naphthyridin-6(5H)-one
CID 10535869
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CID 11575878
N-(2-aminophenyl)-4-{5-[(4-ethylpiperazin-1-yl)methyl]-3-methylpyridin-2-yl}benzamide
CID 11633344
3-aminobenzo[c][1,5]naphthyridin-6(5H)-one
CID 16221809
5-[4-[(3-ethyl-2-oxidanylidene-1~{H}-quinolin-7-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide
CID 156596360
N,N-diethyl-4-(1-piperazinyl(8-quinolinyl)methyl)benzamide
CID 9801260
2-(3-Pyrazin-2-ylpropanoyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
CID 24772013
N-[4-(4-quinolin-3-ylpiperazin-1-yl)butyl]benzamide
CID 57873499
N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]benzamide
CID 118057678
(2E)-3-(4-tert-butylphenyl)-N-(pyridin-3-yl)prop-2-enamide
CID 749825
(2S)-2-amino-3-(naphthalen-1-yl)-N-{5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}propanamide
CID 23646978

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-methylprop-2-enamide (CID 168294910) is (E)-3-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-methylprop-2-enamide is CCC1=CC2=C(C=C(C=N2)CN3CCC4=C(C3)C=CC(=C4)/C=C/C(=O)NC)NC1=O.
What is the InChIKey of (E)-3-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-methylprop-2-enamide?
The InChIKey is YYUSEXNQXFAVSQ-FNORWQNLSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-3-18-12-21-22(27-24(18)30)11-17(13-26-21)14-28-9-8-19-10-16(4-6-20(19)15-28)5-7-23(29)25-2/h4-7,10-13H,3,8-9,14-15H2,1-2H3,(H,25,29)(H,27,30)/b7-5+.
What are the key properties of (E)-3-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-methylprop-2-enamide?
(E)-3-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-methylprop-2-enamide has a molecular weight of 402.50 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 168294910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).