2-[4-[2-(aminomethyl)phenyl]piperidin-1-yl]-N-isoquinolin-4-yl-2-oxoacetamide

C23H24N4O2 — CID 166292060

IUPAC2-[4-[2-(aminomethyl)phenyl]piperidin-1-yl]-N-isoquinolin-4-yl-2-oxoacetamide
SMILESNCc1ccccc1C1CCN(C(=O)C(=O)Nc2cncc3ccccc23)CC1
InChIInChI=1S/C23H24N4O2/c24-13-17-5-1-3-7-19(17)16-9-11-27(12-10-16)23(29)22(28)26-21-15-25-14-18-6-2-4-8-20(18)21/h1-8,14-16H,9-13,24H2,(H,26,28)
InChIKeySGNZBYSCRQEXBI-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.04
Rot. Bonds3

About 2-[4-[2-(aminomethyl)phenyl]piperidin-1-yl]-N-isoquinolin-4-yl-2-oxoacetamide

2-[4-[2-(aminomethyl)phenyl]piperidin-1-yl]-N-isoquinolin-4-yl-2-oxoacetamide (PubChem CID 166292060) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[4-[2-(aminomethyl)phenyl]piperidin-1-yl]-N-isoquinolin-4-yl-2-oxoacetamide.

Molecular Properties

Compound Name2-[4-[2-(aminomethyl)phenyl]piperidin-1-yl]-N-isoquinolin-4-yl-2-oxoacetamide
PubChem CID166292060
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name2-[4-[2-(aminomethyl)phenyl]piperidin-1-yl]-N-isoquinolin-4-yl-2-oxoacetamide
SMILESNCc1ccccc1C1CCN(C(=O)C(=O)Nc2cncc3ccccc23)CC1
InChIInChI=1S/C23H24N4O2/c24-13-17-5-1-3-7-19(17)16-9-11-27(12-10-16)23(29)22(28)26-21-15-25-14-18-6-2-4-8-20(18)21/h1-8,14-16H,9-13,24H2,(H,26,28)
InChIKeySGNZBYSCRQEXBI-UHFFFAOYSA-N
XLogP3.04
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(aminomethyl)phenyl]piperidin-1-yl]-N-isoquinolin-4-yl-2-oxoacetamide?
The IUPAC name of 2-[4-[2-(aminomethyl)phenyl]piperidin-1-yl]-N-isoquinolin-4-yl-2-oxoacetamide (CID 166292060) is 2-[4-[2-(aminomethyl)phenyl]piperidin-1-yl]-N-isoquinolin-4-yl-2-oxoacetamide.
What is the SMILES notation for 2-[4-[2-(aminomethyl)phenyl]piperidin-1-yl]-N-isoquinolin-4-yl-2-oxoacetamide?
The canonical SMILES for 2-[4-[2-(aminomethyl)phenyl]piperidin-1-yl]-N-isoquinolin-4-yl-2-oxoacetamide is NCc1ccccc1C1CCN(C(=O)C(=O)Nc2cncc3ccccc23)CC1.
What is the InChIKey of 2-[4-[2-(aminomethyl)phenyl]piperidin-1-yl]-N-isoquinolin-4-yl-2-oxoacetamide?
The InChIKey is SGNZBYSCRQEXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c24-13-17-5-1-3-7-19(17)16-9-11-27(12-10-16)23(29)22(28)26-21-15-25-14-18-6-2-4-8-20(18)21/h1-8,14-16H,9-13,24H2,(H,26,28).
What are the key properties of 2-[4-[2-(aminomethyl)phenyl]piperidin-1-yl]-N-isoquinolin-4-yl-2-oxoacetamide?
2-[4-[2-(aminomethyl)phenyl]piperidin-1-yl]-N-isoquinolin-4-yl-2-oxoacetamide has a molecular weight of 388.47 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(aminomethyl)phenyl]piperidin-1-yl]-N-isoquinolin-4-yl-2-oxoacetamide is sourced from PubChem (CID 166292060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).