N-[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]acetamide

C24H26N4O3 — CID 135939777

IUPACN-[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(=O)[nH]c(O)c(/C=N/c3ccc(CN4CCCCC4)cc3)c2c1
InChIInChI=1S/C24H26N4O3/c1-16(29)26-19-9-10-20-21(13-19)22(24(31)27-23(20)30)14-25-18-7-5-17(6-8-18)15-28-11-3-2-4-12-28/h5-10,13-14H,2-4,11-12,15H2,1H3,(H,26,29)(H2,27,30,31)/b25-14+
InChIKeySIDFXEKFFOCXKK-AFUMVMLFSA-N
MW418.50 g/mol
LogP3.93
Rot. Bonds5

About N-[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]acetamide

N-[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]acetamide (PubChem CID 135939777) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]acetamide.

Molecular Properties

Compound NameN-[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]acetamide
PubChem CID135939777
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC NameN-[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(=O)[nH]c(O)c(/C=N/c3ccc(CN4CCCCC4)cc3)c2c1
InChIInChI=1S/C24H26N4O3/c1-16(29)26-19-9-10-20-21(13-19)22(24(31)27-23(20)30)14-25-18-7-5-17(6-8-18)15-28-11-3-2-4-12-28/h5-10,13-14H,2-4,11-12,15H2,1H3,(H,26,29)(H2,27,30,31)/b25-14+
InChIKeySIDFXEKFFOCXKK-AFUMVMLFSA-N
XLogP3.93
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]acetamide?
The IUPAC name of N-[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]acetamide (CID 135939777) is N-[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]acetamide.
What is the SMILES notation for N-[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]acetamide?
The canonical SMILES for N-[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]acetamide is CC(=O)Nc1ccc2c(=O)[nH]c(O)c(/C=N/c3ccc(CN4CCCCC4)cc3)c2c1.
What is the InChIKey of N-[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]acetamide?
The InChIKey is SIDFXEKFFOCXKK-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-16(29)26-19-9-10-20-21(13-19)22(24(31)27-23(20)30)14-25-18-7-5-17(6-8-18)15-28-11-3-2-4-12-28/h5-10,13-14H,2-4,11-12,15H2,1H3,(H,26,29)(H2,27,30,31)/b25-14+.
What are the key properties of N-[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]acetamide?
N-[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]acetamide has a molecular weight of 418.50 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]acetamide is sourced from PubChem (CID 135939777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).