4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N,N-dimethylpiperidine-1-carboxamide

C25H28N6O2 — CID 155478306

IUPAC4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N,N-dimethylpiperidine-1-carboxamide
SMILESCc1ccncc1-c1cc(N)c2cnc(NC(=O)C=C3CCN(C(=O)N(C)C)CC3)cc2c1
InChIInChI=1S/C25H28N6O2/c1-16-4-7-27-14-20(16)18-11-19-13-23(28-15-21(19)22(26)12-18)29-24(32)10-17-5-8-31(9-6-17)25(33)30(2)3/h4,7,10-15H,5-6,8-9,26H2,1-3H3,(H,28,29,32)
InChIKeyRUMDAPQZMGTFED-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.83
Rot. Bonds3

About 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N,N-dimethylpiperidine-1-carboxamide

4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N,N-dimethylpiperidine-1-carboxamide (PubChem CID 155478306) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N,N-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N,N-dimethylpiperidine-1-carboxamide
PubChem CID155478306
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N,N-dimethylpiperidine-1-carboxamide
SMILESCc1ccncc1-c1cc(N)c2cnc(NC(=O)C=C3CCN(C(=O)N(C)C)CC3)cc2c1
InChIInChI=1S/C25H28N6O2/c1-16-4-7-27-14-20(16)18-11-19-13-23(28-15-21(19)22(26)12-18)29-24(32)10-17-5-8-31(9-6-17)25(33)30(2)3/h4,7,10-15H,5-6,8-9,26H2,1-3H3,(H,28,29,32)
InChIKeyRUMDAPQZMGTFED-UHFFFAOYSA-N
XLogP3.83
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.83
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'}

Analyze 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N,N-dimethylpiperidine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[4-(cyanomethyl)cyclohexylidene]acetamide
CID 155478384
N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(3-cyano-3-methylcyclobutylidene)acetamide
CID 155478667
4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-cyclobutylcyclohexane-1-carboxamide
CID 155478676
4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-(2-cyanoethyl)cyclohexane-1-carboxamide
CID 155478788
N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide
CID 155478600
(2E)-N-[8-amino-6-(4-chloro-3-pyridinyl)isoquinolin-3-yl]-2-(3-methyl-9-oxo-2-sulfanylidene-1,3-diazonan-6-ylidene)acetamide
CID 155478725
N'-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N-pyridin-3-yloxamide
CID 155477961
cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 161200786
(1S,2R,3S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
CID 167844823
N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-[4-(1-methylpyrazol-3-yl)cyclohexylidene]acetamide
CID 155477917
N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylpyrazol-4-yl)oxamide
CID 155478332
N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyclobutylidene-2-(3-phenylanilino)acetamide
CID 155478247

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N,N-dimethylpiperidine-1-carboxamide?
The IUPAC name of 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N,N-dimethylpiperidine-1-carboxamide (CID 155478306) is 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N,N-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N,N-dimethylpiperidine-1-carboxamide?
The canonical SMILES for 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N,N-dimethylpiperidine-1-carboxamide is Cc1ccncc1-c1cc(N)c2cnc(NC(=O)C=C3CCN(C(=O)N(C)C)CC3)cc2c1.
What is the InChIKey of 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N,N-dimethylpiperidine-1-carboxamide?
The InChIKey is RUMDAPQZMGTFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-16-4-7-27-14-20(16)18-11-19-13-23(28-15-21(19)22(26)12-18)29-24(32)10-17-5-8-31(9-6-17)25(33)30(2)3/h4,7,10-15H,5-6,8-9,26H2,1-3H3,(H,28,29,32).
What are the key properties of 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N,N-dimethylpiperidine-1-carboxamide?
4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N,N-dimethylpiperidine-1-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N,N-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 155478306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).