N-[[4-(6-cyano-3-pyridinyl)isoquinolin-3-yl]methyl]-N-(3-iminoprop-1-en-2-yl)acetamide

C21H17N5O — CID 137394255

IUPACN-[[4-(6-cyano-3-pyridinyl)isoquinolin-3-yl]methyl]-N-(3-iminoprop-1-en-2-yl)acetamide
SMILES[H]/N=C/C(=C)N(Cc1ncc2ccccc2c1-c1ccc(C#N)nc1)C(C)=O
InChIInChI=1S/C21H17N5O/c1-14(9-22)26(15(2)27)13-20-21(17-7-8-18(10-23)24-12-17)19-6-4-3-5-16(19)11-25-20/h3-9,11-12,22H,1,13H2,2H3/b22-9+
InChIKeyRTSKUCHXCOFCEH-LSFURLLWSA-N
MW355.40 g/mol
LogP3.68
Rot. Bonds5

About N-[[4-(6-cyano-3-pyridinyl)isoquinolin-3-yl]methyl]-N-(3-iminoprop-1-en-2-yl)acetamide

N-[[4-(6-cyano-3-pyridinyl)isoquinolin-3-yl]methyl]-N-(3-iminoprop-1-en-2-yl)acetamide (PubChem CID 137394255) has the molecular formula C21H17N5O and a molecular weight of 355.40 g/mol. Its IUPAC name is N-[[4-(6-cyano-3-pyridinyl)isoquinolin-3-yl]methyl]-N-(3-iminoprop-1-en-2-yl)acetamide.

Molecular Properties

Compound NameN-[[4-(6-cyano-3-pyridinyl)isoquinolin-3-yl]methyl]-N-(3-iminoprop-1-en-2-yl)acetamide
PubChem CID137394255
Molecular FormulaC21H17N5O
Molecular Weight355.40 g/mol
Exact Mass355.14
IUPAC NameN-[[4-(6-cyano-3-pyridinyl)isoquinolin-3-yl]methyl]-N-(3-iminoprop-1-en-2-yl)acetamide
SMILES[H]/N=C/C(=C)N(Cc1ncc2ccccc2c1-c1ccc(C#N)nc1)C(C)=O
InChIInChI=1S/C21H17N5O/c1-14(9-22)26(15(2)27)13-20-21(17-7-8-18(10-23)24-12-17)19-6-4-3-5-16(19)11-25-20/h3-9,11-12,22H,1,13H2,2H3/b22-9+
InChIKeyRTSKUCHXCOFCEH-LSFURLLWSA-N
XLogP3.68
TPSA93.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 53.68
H-Bond Donors ≤ 51
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-[[4-(6-cyano-3-pyridinyl)isoquinolin-3-yl]methyl]-N-(3-iminoprop-1-en-2-yl)acetamide?
The IUPAC name of N-[[4-(6-cyano-3-pyridinyl)isoquinolin-3-yl]methyl]-N-(3-iminoprop-1-en-2-yl)acetamide (CID 137394255) is N-[[4-(6-cyano-3-pyridinyl)isoquinolin-3-yl]methyl]-N-(3-iminoprop-1-en-2-yl)acetamide.
What is the SMILES notation for N-[[4-(6-cyano-3-pyridinyl)isoquinolin-3-yl]methyl]-N-(3-iminoprop-1-en-2-yl)acetamide?
The canonical SMILES for N-[[4-(6-cyano-3-pyridinyl)isoquinolin-3-yl]methyl]-N-(3-iminoprop-1-en-2-yl)acetamide is [H]/N=C/C(=C)N(Cc1ncc2ccccc2c1-c1ccc(C#N)nc1)C(C)=O.
What is the InChIKey of N-[[4-(6-cyano-3-pyridinyl)isoquinolin-3-yl]methyl]-N-(3-iminoprop-1-en-2-yl)acetamide?
The InChIKey is RTSKUCHXCOFCEH-LSFURLLWSA-N. The full InChI is InChI=1S/C21H17N5O/c1-14(9-22)26(15(2)27)13-20-21(17-7-8-18(10-23)24-12-17)19-6-4-3-5-16(19)11-25-20/h3-9,11-12,22H,1,13H2,2H3/b22-9+.
What are the key properties of N-[[4-(6-cyano-3-pyridinyl)isoquinolin-3-yl]methyl]-N-(3-iminoprop-1-en-2-yl)acetamide?
N-[[4-(6-cyano-3-pyridinyl)isoquinolin-3-yl]methyl]-N-(3-iminoprop-1-en-2-yl)acetamide has a molecular weight of 355.40 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(6-cyano-3-pyridinyl)isoquinolin-3-yl]methyl]-N-(3-iminoprop-1-en-2-yl)acetamide is sourced from PubChem (CID 137394255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).