5-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-butylpyrazine-2-carboxamide

C31H34N4O2 — CID 159147203

IUPAC5-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-butylpyrazine-2-carboxamide
SMILESCCCCNC(=O)c1cnc(-c2ccc3ncc(C(=O)CC(C)(C)C)c(Cc4ccccc4)c3c2)cn1
InChIInChI=1S/C31H34N4O2/c1-5-6-14-32-30(37)28-20-34-27(19-35-28)22-12-13-26-24(16-22)23(15-21-10-8-7-9-11-21)25(18-33-26)29(36)17-31(2,3)4/h7-13,16,18-20H,5-6,14-15,17H2,1-4H3,(H,32,37)
InChIKeyFRGIIKDDSJWBLQ-UHFFFAOYSA-N
MW494.64 g/mol
LogP6.43
Rot. Bonds9

About 5-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-butylpyrazine-2-carboxamide

5-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-butylpyrazine-2-carboxamide (PubChem CID 159147203) has the molecular formula C31H34N4O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 5-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-butylpyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-butylpyrazine-2-carboxamide
PubChem CID159147203
Molecular FormulaC31H34N4O2
Molecular Weight494.64 g/mol
Exact Mass494.27
IUPAC Name5-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-butylpyrazine-2-carboxamide
SMILESCCCCNC(=O)c1cnc(-c2ccc3ncc(C(=O)CC(C)(C)C)c(Cc4ccccc4)c3c2)cn1
InChIInChI=1S/C31H34N4O2/c1-5-6-14-32-30(37)28-20-34-27(19-35-28)22-12-13-26-24(16-22)23(15-21-10-8-7-9-11-21)25(18-33-26)29(36)17-31(2,3)4/h7-13,16,18-20H,5-6,14-15,17H2,1-4H3,(H,32,37)
InChIKeyFRGIIKDDSJWBLQ-UHFFFAOYSA-N
XLogP6.43
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 56.43
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-(3-acetyl-4-benzylquinolin-6-yl)-N-butylpyrazine-2-carboxamide
CID 158034486
4-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-(2-propoxyethyl)benzamide
CID 160671362
N-butyl-5-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]pyrazine-2-carboxamide
CID 157418250
4-(4-benzyl-3-propanoylquinolin-6-yl)-N-butylpiperidine-1-carboxamide
CID 159412540
N-butyl-4-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]-2-fluorobenzamide
CID 159668125
5-[(3-methylphenyl)methylamino]-N-pentylpyrazine-2-carboxamide
CID 109280397
5-(4-benzylpiperidin-1-yl)-N-butylpyrazine-2-carboxamide
CID 109272418
N-butyl-5-(tert-butylamino)pyrazine-2-carboxamide
CID 109272412
N-butyl-5-[2-(3-chlorophenyl)ethylamino]pyrazine-2-carboxamide
CID 109272422
N-butyl-5-chloropyrazine-2-carboxamide
CID 103803228
5-(benzylamino)-N-[3-(dimethylamino)propyl]pyrazine-2-carboxamide
CID 109277739
5-(pentylamino)-N-(3-phenylpropyl)pyridine-2-carboxamide
CID 109194843

Frequently Asked Questions

What is the IUPAC name of 5-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-butylpyrazine-2-carboxamide?
The IUPAC name of 5-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-butylpyrazine-2-carboxamide (CID 159147203) is 5-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-butylpyrazine-2-carboxamide.
What is the SMILES notation for 5-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-butylpyrazine-2-carboxamide?
The canonical SMILES for 5-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-butylpyrazine-2-carboxamide is CCCCNC(=O)c1cnc(-c2ccc3ncc(C(=O)CC(C)(C)C)c(Cc4ccccc4)c3c2)cn1.
What is the InChIKey of 5-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-butylpyrazine-2-carboxamide?
The InChIKey is FRGIIKDDSJWBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O2/c1-5-6-14-32-30(37)28-20-34-27(19-35-28)22-12-13-26-24(16-22)23(15-21-10-8-7-9-11-21)25(18-33-26)29(36)17-31(2,3)4/h7-13,16,18-20H,5-6,14-15,17H2,1-4H3,(H,32,37).
What are the key properties of 5-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-butylpyrazine-2-carboxamide?
5-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-butylpyrazine-2-carboxamide has a molecular weight of 494.64 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-butylpyrazine-2-carboxamide is sourced from PubChem (CID 159147203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).