5-(3-acetyl-4-benzylquinolin-6-yl)-N-butylpyrazine-2-carboxamide

C27H26N4O2 — CID 158034486

IUPAC5-(3-acetyl-4-benzylquinolin-6-yl)-N-butylpyrazine-2-carboxamide
SMILESCCCCNC(=O)c1cnc(-c2ccc3ncc(C(C)=O)c(Cc4ccccc4)c3c2)cn1
InChIInChI=1S/C27H26N4O2/c1-3-4-12-28-27(33)26-17-30-25(16-31-26)20-10-11-24-22(14-20)21(23(15-29-24)18(2)32)13-19-8-6-5-7-9-19/h5-11,14-17H,3-4,12-13H2,1-2H3,(H,28,33)
InChIKeyISRXPKCVOCXYMV-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.02
Rot. Bonds8

About 5-(3-acetyl-4-benzylquinolin-6-yl)-N-butylpyrazine-2-carboxamide

5-(3-acetyl-4-benzylquinolin-6-yl)-N-butylpyrazine-2-carboxamide (PubChem CID 158034486) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 5-(3-acetyl-4-benzylquinolin-6-yl)-N-butylpyrazine-2-carboxamide.

Molecular Properties

Compound Name5-(3-acetyl-4-benzylquinolin-6-yl)-N-butylpyrazine-2-carboxamide
PubChem CID158034486
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name5-(3-acetyl-4-benzylquinolin-6-yl)-N-butylpyrazine-2-carboxamide
SMILESCCCCNC(=O)c1cnc(-c2ccc3ncc(C(C)=O)c(Cc4ccccc4)c3c2)cn1
InChIInChI=1S/C27H26N4O2/c1-3-4-12-28-27(33)26-17-30-25(16-31-26)20-10-11-24-22(14-20)21(23(15-29-24)18(2)32)13-19-8-6-5-7-9-19/h5-11,14-17H,3-4,12-13H2,1-2H3,(H,28,33)
InChIKeyISRXPKCVOCXYMV-UHFFFAOYSA-N
XLogP5.02
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-butylpyrazine-2-carboxamide
CID 159147203
N-butyl-5-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]pyrazine-2-carboxamide
CID 157418250
4-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-(2-propoxyethyl)benzamide
CID 160671362
4-(4-benzyl-3-propanoylquinolin-6-yl)-N-butylpiperidine-1-carboxamide
CID 159412540
1-[4-anilino-6-[6-(butylamino)-3-pyridinyl]quinolin-3-yl]ethanone
CID 161061498
N-butyl-5-chloropyrazine-2-carboxamide
CID 103803228
5-(4-butylphenyl)pyrazine-2-carboxylic acid
CID 15919161
N-butyl-1-(methylamino)isoquinoline-4-carboxamide
CID 106769901
N-(4-phenylbutyl)quinoxaline-2-carboxamide
CID 22136414
4-amino-N-butyl-2-phenylpyrimidine-5-carboxamide
CID 83567065
5-(4-benzylpiperidin-1-yl)-N-butylpyrazine-2-carboxamide
CID 109272418
5-[(3-methylphenyl)methylamino]-N-pentylpyrazine-2-carboxamide
CID 109280397

Frequently Asked Questions

What is the IUPAC name of 5-(3-acetyl-4-benzylquinolin-6-yl)-N-butylpyrazine-2-carboxamide?
The IUPAC name of 5-(3-acetyl-4-benzylquinolin-6-yl)-N-butylpyrazine-2-carboxamide (CID 158034486) is 5-(3-acetyl-4-benzylquinolin-6-yl)-N-butylpyrazine-2-carboxamide.
What is the SMILES notation for 5-(3-acetyl-4-benzylquinolin-6-yl)-N-butylpyrazine-2-carboxamide?
The canonical SMILES for 5-(3-acetyl-4-benzylquinolin-6-yl)-N-butylpyrazine-2-carboxamide is CCCCNC(=O)c1cnc(-c2ccc3ncc(C(C)=O)c(Cc4ccccc4)c3c2)cn1.
What is the InChIKey of 5-(3-acetyl-4-benzylquinolin-6-yl)-N-butylpyrazine-2-carboxamide?
The InChIKey is ISRXPKCVOCXYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-3-4-12-28-27(33)26-17-30-25(16-31-26)20-10-11-24-22(14-20)21(23(15-29-24)18(2)32)13-19-8-6-5-7-9-19/h5-11,14-17H,3-4,12-13H2,1-2H3,(H,28,33).
What are the key properties of 5-(3-acetyl-4-benzylquinolin-6-yl)-N-butylpyrazine-2-carboxamide?
5-(3-acetyl-4-benzylquinolin-6-yl)-N-butylpyrazine-2-carboxamide has a molecular weight of 438.53 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-acetyl-4-benzylquinolin-6-yl)-N-butylpyrazine-2-carboxamide is sourced from PubChem (CID 158034486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).