(E)-3-[2-[2-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide

C23H26N4O2 — CID 24961371

IUPAC(E)-3-[2-[2-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide
SMILESCCc1nn2ccccc2c1CCN1CCc2cc(/C=C/C(=O)NO)ccc2C1
InChIInChI=1S/C23H26N4O2/c1-2-21-20(22-5-3-4-12-27(22)24-21)11-14-26-13-10-18-15-17(6-8-19(18)16-26)7-9-23(28)25-29/h3-9,12,15,29H,2,10-11,13-14,16H2,1H3,(H,25,28)/b9-7+
InChIKeyDHWSLELOWZLDLO-VQHVLOKHSA-N
MW390.49 g/mol
LogP3.02
Rot. Bonds6

About (E)-3-[2-[2-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide

(E)-3-[2-[2-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide (PubChem CID 24961371) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is (E)-3-[2-[2-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[2-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide
PubChem CID24961371
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name(E)-3-[2-[2-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide
SMILESCCc1nn2ccccc2c1CCN1CCc2cc(/C=C/C(=O)NO)ccc2C1
InChIInChI=1S/C23H26N4O2/c1-2-21-20(22-5-3-4-12-27(22)24-21)11-14-26-13-10-18-15-17(6-8-19(18)16-26)7-9-23(28)25-29/h3-9,12,15,29H,2,10-11,13-14,16H2,1H3,(H,25,28)/b9-7+
InChIKeyDHWSLELOWZLDLO-VQHVLOKHSA-N
XLogP3.02
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[2-[2-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide (CID 24961371) is (E)-3-[2-[2-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[2-[2-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[2-[2-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide is CCc1nn2ccccc2c1CCN1CCc2cc(/C=C/C(=O)NO)ccc2C1.
What is the InChIKey of (E)-3-[2-[2-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide?
The InChIKey is DHWSLELOWZLDLO-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-2-21-20(22-5-3-4-12-27(22)24-21)11-14-26-13-10-18-15-17(6-8-19(18)16-26)7-9-23(28)25-29/h3-9,12,15,29H,2,10-11,13-14,16H2,1H3,(H,25,28)/b9-7+.
What are the key properties of (E)-3-[2-[2-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide?
(E)-3-[2-[2-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide has a molecular weight of 390.49 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 24961371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).