(E)-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide

C23H25N5O — CID 126568729

IUPAC(E)-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
SMILESCCN1CCc2ccc(NC(=O)/C=C/c3cnccc3-c3cnn(C)c3)cc2C1
InChIInChI=1S/C23H25N5O/c1-3-28-11-9-17-4-6-21(12-19(17)16-28)26-23(29)7-5-18-13-24-10-8-22(18)20-14-25-27(2)15-20/h4-8,10,12-15H,3,9,11,16H2,1-2H3,(H,26,29)/b7-5+
InChIKeyQFNOVAYAADVIKK-FNORWQNLSA-N
MW387.49 g/mol
LogP3.51
Rot. Bonds5

About (E)-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide

(E)-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide (PubChem CID 126568729) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is (E)-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
PubChem CID126568729
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name(E)-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
SMILESCCN1CCc2ccc(NC(=O)/C=C/c3cnccc3-c3cnn(C)c3)cc2C1
InChIInChI=1S/C23H25N5O/c1-3-28-11-9-17-4-6-21(12-19(17)16-28)26-23(29)7-5-18-13-24-10-8-22(18)20-14-25-27(2)15-20/h4-8,10,12-15H,3,9,11,16H2,1-2H3,(H,26,29)/b7-5+
InChIKeyQFNOVAYAADVIKK-FNORWQNLSA-N
XLogP3.51
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

FR-194921
CID 9821511
Jak2-IN-7
CID 155925850
(E)-N-[4-(morpholin-4-ylmethyl)phenyl]-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568496
Chmfl-btk-11
CID 126970680
1-(4-fluoro-3-methylphenyl)-9-(1-methyl-1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51350918
QL-Xii-56
CID 71815907
N-[2-methyl-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide
CID 102594000
N-{1-Amino-4-[4-(1-methyl-1H-pyrazol-4-yl)-phenyl]-isoquinolin-6-yl}-acetamide
CID 118660721
N-{4-[4-(1-Methyl-1H-pyrazol-4-yl)-phenyl]-isoquinolin-6-yl}-acetamide
CID 118660758
(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-phenylprop-2-enamide
CID 125487493
(E)-3-[6-amino-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 126568381
(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide
CID 126568395

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide (CID 126568729) is (E)-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide is CCN1CCc2ccc(NC(=O)/C=C/c3cnccc3-c3cnn(C)c3)cc2C1.
What is the InChIKey of (E)-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
The InChIKey is QFNOVAYAADVIKK-FNORWQNLSA-N. The full InChI is InChI=1S/C23H25N5O/c1-3-28-11-9-17-4-6-21(12-19(17)16-28)26-23(29)7-5-18-13-24-10-8-22(18)20-14-25-27(2)15-20/h4-8,10,12-15H,3,9,11,16H2,1-2H3,(H,26,29)/b7-5+.
What are the key properties of (E)-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
(E)-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide has a molecular weight of 387.49 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 126568729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).