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

C22H23N5O — CID 126568724

IUPAC(E)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
SMILESCN1CCc2ccc(NC(=O)/C=C/c3cnccc3-c3cnn(C)c3)cc2C1
InChIInChI=1S/C22H23N5O/c1-26-10-8-16-3-5-20(11-18(16)14-26)25-22(28)6-4-17-12-23-9-7-21(17)19-13-24-27(2)15-19/h3-7,9,11-13,15H,8,10,14H2,1-2H3,(H,25,28)/b6-4+
InChIKeyDWQGOEKXZQZRJR-GQCTYLIASA-N
MW373.46 g/mol
LogP3.12
Rot. Bonds4

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

(E)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide (PubChem CID 126568724) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is (E)-N-(2-methyl-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-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
PubChem CID126568724
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name(E)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
SMILESCN1CCc2ccc(NC(=O)/C=C/c3cnccc3-c3cnn(C)c3)cc2C1
InChIInChI=1S/C22H23N5O/c1-26-10-8-16-3-5-20(11-18(16)14-26)25-22(28)6-4-17-12-23-9-7-21(17)19-13-24-27(2)15-19/h3-7,9,11-13,15H,8,10,14H2,1-2H3,(H,25,28)/b6-4+
InChIKeyDWQGOEKXZQZRJR-GQCTYLIASA-N
XLogP3.12
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.12
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-methyl-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-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide (CID 126568724) is (E)-N-(2-methyl-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-methyl-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-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide is CN1CCc2ccc(NC(=O)/C=C/c3cnccc3-c3cnn(C)c3)cc2C1.
What is the InChIKey of (E)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
The InChIKey is DWQGOEKXZQZRJR-GQCTYLIASA-N. The full InChI is InChI=1S/C22H23N5O/c1-26-10-8-16-3-5-20(11-18(16)14-26)25-22(28)6-4-17-12-23-9-7-21(17)19-13-24-27(2)15-19/h3-7,9,11-13,15H,8,10,14H2,1-2H3,(H,25,28)/b6-4+.
What are the key properties of (E)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
(E)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide has a molecular weight of 373.46 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 126568724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).