2-(4-ethoxyphenyl)-3-hydroxy-4-[(E)-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]iminomethyl]isoquinolin-1-one

C27H23N5O3 — CID 135439846

IUPAC2-(4-ethoxyphenyl)-3-hydroxy-4-[(E)-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]iminomethyl]isoquinolin-1-one
SMILESCCOc1ccc(-n2c(O)c(/C=N/c3ccnn3Cc3ccncc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C27H23N5O3/c1-2-35-21-9-7-20(8-10-21)32-26(33)23-6-4-3-5-22(23)24(27(32)34)17-29-25-13-16-30-31(25)18-19-11-14-28-15-12-19/h3-17,34H,2,18H2,1H3/b29-17+
InChIKeyYLFRRZQUKNHRJI-STBIYBPSSA-N
MW465.51 g/mol
LogP4.49
Rot. Bonds7

About 2-(4-ethoxyphenyl)-3-hydroxy-4-[(E)-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]iminomethyl]isoquinolin-1-one

2-(4-ethoxyphenyl)-3-hydroxy-4-[(E)-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]iminomethyl]isoquinolin-1-one (PubChem CID 135439846) has the molecular formula C27H23N5O3 and a molecular weight of 465.51 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-3-hydroxy-4-[(E)-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]iminomethyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-3-hydroxy-4-[(E)-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]iminomethyl]isoquinolin-1-one
PubChem CID135439846
Molecular FormulaC27H23N5O3
Molecular Weight465.51 g/mol
Exact Mass465.18
IUPAC Name2-(4-ethoxyphenyl)-3-hydroxy-4-[(E)-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]iminomethyl]isoquinolin-1-one
SMILESCCOc1ccc(-n2c(O)c(/C=N/c3ccnn3Cc3ccncc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C27H23N5O3/c1-2-35-21-9-7-20(8-10-21)32-26(33)23-6-4-3-5-22(23)24(27(32)34)17-29-25-13-16-30-31(25)18-19-11-14-28-15-12-19/h3-17,34H,2,18H2,1H3/b29-17+
InChIKeyYLFRRZQUKNHRJI-STBIYBPSSA-N
XLogP4.49
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-3-hydroxy-4-[(E)-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]iminomethyl]isoquinolin-1-one?
The IUPAC name of 2-(4-ethoxyphenyl)-3-hydroxy-4-[(E)-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]iminomethyl]isoquinolin-1-one (CID 135439846) is 2-(4-ethoxyphenyl)-3-hydroxy-4-[(E)-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]iminomethyl]isoquinolin-1-one.
What is the SMILES notation for 2-(4-ethoxyphenyl)-3-hydroxy-4-[(E)-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]iminomethyl]isoquinolin-1-one?
The canonical SMILES for 2-(4-ethoxyphenyl)-3-hydroxy-4-[(E)-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]iminomethyl]isoquinolin-1-one is CCOc1ccc(-n2c(O)c(/C=N/c3ccnn3Cc3ccncc3)c3ccccc3c2=O)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-3-hydroxy-4-[(E)-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]iminomethyl]isoquinolin-1-one?
The InChIKey is YLFRRZQUKNHRJI-STBIYBPSSA-N. The full InChI is InChI=1S/C27H23N5O3/c1-2-35-21-9-7-20(8-10-21)32-26(33)23-6-4-3-5-22(23)24(27(32)34)17-29-25-13-16-30-31(25)18-19-11-14-28-15-12-19/h3-17,34H,2,18H2,1H3/b29-17+.
What are the key properties of 2-(4-ethoxyphenyl)-3-hydroxy-4-[(E)-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]iminomethyl]isoquinolin-1-one?
2-(4-ethoxyphenyl)-3-hydroxy-4-[(E)-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]iminomethyl]isoquinolin-1-one has a molecular weight of 465.51 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-3-hydroxy-4-[(E)-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]iminomethyl]isoquinolin-1-one is sourced from PubChem (CID 135439846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).