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

C23H21N5O — CID 155478667

IUPACN-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(3-cyano-3-methylcyclobutylidene)acetamide
SMILESCc1ccncc1-c1cc(N)c2cnc(NC(=O)C=C3CC(C)(C#N)C3)cc2c1
InChIInChI=1S/C23H21N5O/c1-14-3-4-26-11-18(14)16-6-17-8-21(27-12-19(17)20(25)7-16)28-22(29)5-15-9-23(2,10-15)13-24/h3-8,11-12H,9-10,25H2,1-2H3,(H,27,28,29)/b15-5-
InChIKeyFMOQCMXOHKNCDK-WCSRMQSCSA-N
MW383.46 g/mol
LogP4.38
Rot. Bonds3

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

N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(3-cyano-3-methylcyclobutylidene)acetamide (PubChem CID 155478667) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(3-cyano-3-methylcyclobutylidene)acetamide.

Molecular Properties

Compound NameN-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(3-cyano-3-methylcyclobutylidene)acetamide
PubChem CID155478667
Molecular FormulaC23H21N5O
Molecular Weight383.46 g/mol
Exact Mass383.17
IUPAC NameN-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(3-cyano-3-methylcyclobutylidene)acetamide
SMILESCc1ccncc1-c1cc(N)c2cnc(NC(=O)C=C3CC(C)(C#N)C3)cc2c1
InChIInChI=1S/C23H21N5O/c1-14-3-4-26-11-18(14)16-6-17-8-21(27-12-19(17)20(25)7-16)28-22(29)5-15-9-23(2,10-15)13-24/h3-8,11-12H,9-10,25H2,1-2H3,(H,27,28,29)/b15-5-
InChIKeyFMOQCMXOHKNCDK-WCSRMQSCSA-N
XLogP4.38
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(3-cyano-3-methylcyclobutylidene)acetamide?
The IUPAC name of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(3-cyano-3-methylcyclobutylidene)acetamide (CID 155478667) is N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(3-cyano-3-methylcyclobutylidene)acetamide.
What is the SMILES notation for N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(3-cyano-3-methylcyclobutylidene)acetamide?
The canonical SMILES for N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(3-cyano-3-methylcyclobutylidene)acetamide is Cc1ccncc1-c1cc(N)c2cnc(NC(=O)C=C3CC(C)(C#N)C3)cc2c1.
What is the InChIKey of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(3-cyano-3-methylcyclobutylidene)acetamide?
The InChIKey is FMOQCMXOHKNCDK-WCSRMQSCSA-N. The full InChI is InChI=1S/C23H21N5O/c1-14-3-4-26-11-18(14)16-6-17-8-21(27-12-19(17)20(25)7-16)28-22(29)5-15-9-23(2,10-15)13-24/h3-8,11-12H,9-10,25H2,1-2H3,(H,27,28,29)/b15-5-.
What are the key properties of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(3-cyano-3-methylcyclobutylidene)acetamide?
N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(3-cyano-3-methylcyclobutylidene)acetamide has a molecular weight of 383.46 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 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-(3-cyano-3-methylcyclobutylidene)acetamide is sourced from PubChem (CID 155478667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).