N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide

C22H25N3O2 — CID 22175758

IUPACN-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(=O)n(CC(C)C)c(CN)c(-c3ccccc3)c2c1
InChIInChI=1S/C22H25N3O2/c1-14(2)13-25-20(12-23)21(16-7-5-4-6-8-16)19-11-17(24-15(3)26)9-10-18(19)22(25)27/h4-11,14H,12-13,23H2,1-3H3,(H,24,26)
InChIKeyHHBJYXXGDQQJLN-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.74
Rot. Bonds5

About N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide

N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide (PubChem CID 22175758) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide
PubChem CID22175758
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC NameN-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(=O)n(CC(C)C)c(CN)c(-c3ccccc3)c2c1
InChIInChI=1S/C22H25N3O2/c1-14(2)13-25-20(12-23)21(16-7-5-4-6-8-16)19-11-17(24-15(3)26)9-10-18(19)22(25)27/h4-11,14H,12-13,23H2,1-3H3,(H,24,26)
InChIKeyHHBJYXXGDQQJLN-UHFFFAOYSA-N
XLogP3.74
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide?
The IUPAC name of N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide (CID 22175758) is N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide.
What is the SMILES notation for N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide?
The canonical SMILES for N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide is CC(=O)Nc1ccc2c(=O)n(CC(C)C)c(CN)c(-c3ccccc3)c2c1.
What is the InChIKey of N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide?
The InChIKey is HHBJYXXGDQQJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-14(2)13-25-20(12-23)21(16-7-5-4-6-8-16)19-11-17(24-15(3)26)9-10-18(19)22(25)27/h4-11,14H,12-13,23H2,1-3H3,(H,24,26).
What are the key properties of N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide?
N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide has a molecular weight of 363.46 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide is sourced from PubChem (CID 22175758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).