isoquinolin-1-ylmethanamine;N-(isoquinolin-1-ylmethyl)acetamide

C22H22N4O — CID 161469178

IUPACisoquinolin-1-ylmethanamine;N-(isoquinolin-1-ylmethyl)acetamide
SMILESCC(=O)NCc1nccc2ccccc12.NCc1nccc2ccccc12
InChIInChI=1S/C12H12N2O.C10H10N2/c1-9(15)14-8-12-11-5-3-2-4-10(11)6-7-13-12;11-7-10-9-4-2-1-3-8(9)5-6-12-10/h2-7H,8H2,1H3,(H,14,15);1-6H,7,11H2
InChIKeyWCVNZKVBIVNGKO-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.56
Rot. Bonds3

About isoquinolin-1-ylmethanamine;N-(isoquinolin-1-ylmethyl)acetamide

isoquinolin-1-ylmethanamine;N-(isoquinolin-1-ylmethyl)acetamide (PubChem CID 161469178) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is isoquinolin-1-ylmethanamine;N-(isoquinolin-1-ylmethyl)acetamide.

Molecular Properties

Compound Nameisoquinolin-1-ylmethanamine;N-(isoquinolin-1-ylmethyl)acetamide
PubChem CID161469178
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Nameisoquinolin-1-ylmethanamine;N-(isoquinolin-1-ylmethyl)acetamide
SMILESCC(=O)NCc1nccc2ccccc12.NCc1nccc2ccccc12
InChIInChI=1S/C12H12N2O.C10H10N2/c1-9(15)14-8-12-11-5-3-2-4-10(11)6-7-13-12;11-7-10-9-4-2-1-3-8(9)5-6-12-10/h2-7H,8H2,1H3,(H,14,15);1-6H,7,11H2
InChIKeyWCVNZKVBIVNGKO-UHFFFAOYSA-N
XLogP3.56
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of isoquinolin-1-ylmethanamine;N-(isoquinolin-1-ylmethyl)acetamide?
The IUPAC name of isoquinolin-1-ylmethanamine;N-(isoquinolin-1-ylmethyl)acetamide (CID 161469178) is isoquinolin-1-ylmethanamine;N-(isoquinolin-1-ylmethyl)acetamide.
What is the SMILES notation for isoquinolin-1-ylmethanamine;N-(isoquinolin-1-ylmethyl)acetamide?
The canonical SMILES for isoquinolin-1-ylmethanamine;N-(isoquinolin-1-ylmethyl)acetamide is CC(=O)NCc1nccc2ccccc12.NCc1nccc2ccccc12.
What is the InChIKey of isoquinolin-1-ylmethanamine;N-(isoquinolin-1-ylmethyl)acetamide?
The InChIKey is WCVNZKVBIVNGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O.C10H10N2/c1-9(15)14-8-12-11-5-3-2-4-10(11)6-7-13-12;11-7-10-9-4-2-1-3-8(9)5-6-12-10/h2-7H,8H2,1H3,(H,14,15);1-6H,7,11H2.
What are the key properties of isoquinolin-1-ylmethanamine;N-(isoquinolin-1-ylmethyl)acetamide?
isoquinolin-1-ylmethanamine;N-(isoquinolin-1-ylmethyl)acetamide has a molecular weight of 358.45 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-1-ylmethanamine;N-(isoquinolin-1-ylmethyl)acetamide is sourced from PubChem (CID 161469178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).