N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyclobutylidene-2-(3-phenylanilino)acetamide

C33H29N5O — CID 155478247

About N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyclobutylidene-2-(3-phenylanilino)acetamide

N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyclobutylidene-2-(3-phenylanilino)acetamide (PubChem CID 155478247) has the molecular formula C33H29N5O and a molecular weight of 511.63 g/mol. Its IUPAC name is N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyclobutylidene-2-(3-phenylanilino)acetamide.

Molecular Properties

• Compound Name: N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyclobutylidene-2-(3-phenylanilino)acetamide
• PubChem CID: 155478247
• Molecular Formula: C33H29N5O
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.24
• IUPAC Name: N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyclobutylidene-2-(3-phenylanilino)acetamide
• SMILES: Cc1ccncc1-c1cc(N)c2cnc(NC(=O)C(Nc3cccc(-c4ccccc4)c3)=C3CCC3)cc2c1
• InChI: InChI=1S/C33H29N5O/c1-21-13-14-35-19-28(21)25-15-26-18-31(36-20-29(26)30(34)17-25)38-33(39)32(23-9-5-10-23)37-27-12-6-11-24(16-27)22-7-3-2-4-8-22/h2-4,6-8,11-20,37H,5,9-10,34H2,1H3,(H,36,38,39)
• InChIKey: WGDZONNCVVJKCC-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 92.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyclobutylidene-2-(3-phenylanilino)acetamide?

The IUPAC name of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyclobutylidene-2-(3-phenylanilino)acetamide (CID 155478247) is N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyclobutylidene-2-(3-phenylanilino)acetamide.

What is the SMILES notation for N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyclobutylidene-2-(3-phenylanilino)acetamide?

The canonical SMILES for N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyclobutylidene-2-(3-phenylanilino)acetamide is Cc1ccncc1-c1cc(N)c2cnc(NC(=O)C(Nc3cccc(-c4ccccc4)c3)=C3CCC3)cc2c1.

What is the InChIKey of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyclobutylidene-2-(3-phenylanilino)acetamide?

The InChIKey is WGDZONNCVVJKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O/c1-21-13-14-35-19-28(21)25-15-26-18-31(36-20-29(26)30(34)17-25)38-33(39)32(23-9-5-10-23)37-27-12-6-11-24(16-27)22-7-3-2-4-8-22/h2-4,6-8,11-20,37H,5,9-10,34H2,1H3,(H,36,38,39).

What are the key properties of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyclobutylidene-2-(3-phenylanilino)acetamide?

N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyclobutylidene-2-(3-phenylanilino)acetamide has a molecular weight of 511.63 g/mol, XLogP of 7.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyclobutylidene-2-(3-phenylanilino)acetamide is sourced from PubChem (CID 155478247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).