N-[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]-2-[(1-methyl-2-oxabicyclo[3.1.1]hept-4-en-4-yl)methylamino]acetamide;molecular hydrogen

C27H37N3O3 — CID 176581326

IUPACN-[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]-2-[(1-methyl-2-oxabicyclo[3.1.1]hept-4-en-4-yl)methylamino]acetamide;molecular hydrogen
SMILESCCc1cccc(-c2cnc(C(=O)C(C)C)c(NC(=O)CNCC3=C4CC(C)(C4)OC3)c2)c1.[H][H].[H][H]
InChIInChI=1S/C27H33N3O3.2H2/c1-5-18-7-6-8-19(9-18)20-10-23(25(29-14-20)26(32)17(2)3)30-24(31)15-28-13-22-16-33-27(4)11-21(22)12-27;;/h6-10,14,17,28H,5,11-13,15-16H2,1-4H3,(H,30,31);2*1H
InChIKeyGZINBRPMJKZQPJ-UHFFFAOYSA-N
MW451.61 g/mol
LogP5.05
Rot. Bonds9

About N-[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]-2-[(1-methyl-2-oxabicyclo[3.1.1]hept-4-en-4-yl)methylamino]acetamide;molecular hydrogen

N-[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]-2-[(1-methyl-2-oxabicyclo[3.1.1]hept-4-en-4-yl)methylamino]acetamide;molecular hydrogen (PubChem CID 176581326) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is N-[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]-2-[(1-methyl-2-oxabicyclo[3.1.1]hept-4-en-4-yl)methylamino]acetamide;molecular hydrogen.

Molecular Properties

Compound NameN-[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]-2-[(1-methyl-2-oxabicyclo[3.1.1]hept-4-en-4-yl)methylamino]acetamide;molecular hydrogen
PubChem CID176581326
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC NameN-[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]-2-[(1-methyl-2-oxabicyclo[3.1.1]hept-4-en-4-yl)methylamino]acetamide;molecular hydrogen
SMILESCCc1cccc(-c2cnc(C(=O)C(C)C)c(NC(=O)CNCC3=C4CC(C)(C4)OC3)c2)c1.[H][H].[H][H]
InChIInChI=1S/C27H33N3O3.2H2/c1-5-18-7-6-8-19(9-18)20-10-23(25(29-14-20)26(32)17(2)3)30-24(31)15-28-13-22-16-33-27(4)11-21(22)12-27;;/h6-10,14,17,28H,5,11-13,15-16H2,1-4H3,(H,30,31);2*1H
InChIKeyGZINBRPMJKZQPJ-UHFFFAOYSA-N
XLogP5.05
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]-2-[(1-methyl-2-oxabicyclo[3.1.1]hept-4-en-4-yl)methylamino]acetamide;molecular hydrogen with MolForge

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Related Compounds

2-(benzylamino)-N-[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]acetamide
CID 176582208
N-[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]-2-[(1-methylimidazol-4-yl)methylamino]acetamide
CID 176577437
N-[2-acetyl-5-(3-ethylphenyl)-3-pyridinyl]-2-[(3-methylphenyl)methylamino]acetamide
CID 176576687
2-[cyclopropyl(methyl)amino]-N-[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]acetamide
CID 176578343
N-[2-acetyl-5-(3-ethylphenyl)-3-pyridinyl]-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]acetamide
CID 176580213
1-[3-[(3-ethyloxetan-3-yl)amino]-5-(3-ethylphenyl)-2-pyridinyl]-2-methylpropan-1-one
CID 176578205
N-[5-(3-ethylphenyl)-2-propanoyl-3-pyridinyl]-2-[(5-methyl-1,2-dihydropyridazin-3-yl)methylamino]acetamide;molecular hydrogen
CID 176579481
N-[2-acetyl-5-(3-ethylphenyl)-3-pyridinyl]-2-[(2-methylpyrimidin-4-yl)methylamino]acetamide
CID 176580494
3-acetamido-5-(3-ethylphenyl)pyridine-2-carboxylic acid;ethane
CID 176581887
N-[2-acetyl-5-(3-ethylphenyl)-3-pyridinyl]-2-morpholin-4-ylacetamide;ethane
CID 176577668
N-[2-(2-methylpropanoyl)-5-[3-(2,2,2-trifluoroethyl)phenyl]-3-pyridinyl]-2-morpholin-4-ylacetamide
CID 176581624
N-[5-(3-ethylphenyl)-2-methyl-3-pyridinyl]acetamide
CID 176577162

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]-2-[(1-methyl-2-oxabicyclo[3.1.1]hept-4-en-4-yl)methylamino]acetamide;molecular hydrogen?
The IUPAC name of N-[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]-2-[(1-methyl-2-oxabicyclo[3.1.1]hept-4-en-4-yl)methylamino]acetamide;molecular hydrogen (CID 176581326) is N-[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]-2-[(1-methyl-2-oxabicyclo[3.1.1]hept-4-en-4-yl)methylamino]acetamide;molecular hydrogen.
What is the SMILES notation for N-[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]-2-[(1-methyl-2-oxabicyclo[3.1.1]hept-4-en-4-yl)methylamino]acetamide;molecular hydrogen?
The canonical SMILES for N-[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]-2-[(1-methyl-2-oxabicyclo[3.1.1]hept-4-en-4-yl)methylamino]acetamide;molecular hydrogen is CCc1cccc(-c2cnc(C(=O)C(C)C)c(NC(=O)CNCC3=C4CC(C)(C4)OC3)c2)c1.[H][H].[H][H].
What is the InChIKey of N-[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]-2-[(1-methyl-2-oxabicyclo[3.1.1]hept-4-en-4-yl)methylamino]acetamide;molecular hydrogen?
The InChIKey is GZINBRPMJKZQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3.2H2/c1-5-18-7-6-8-19(9-18)20-10-23(25(29-14-20)26(32)17(2)3)30-24(31)15-28-13-22-16-33-27(4)11-21(22)12-27;;/h6-10,14,17,28H,5,11-13,15-16H2,1-4H3,(H,30,31);2*1H.
What are the key properties of N-[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]-2-[(1-methyl-2-oxabicyclo[3.1.1]hept-4-en-4-yl)methylamino]acetamide;molecular hydrogen?
N-[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]-2-[(1-methyl-2-oxabicyclo[3.1.1]hept-4-en-4-yl)methylamino]acetamide;molecular hydrogen has a molecular weight of 451.61 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]-2-[(1-methyl-2-oxabicyclo[3.1.1]hept-4-en-4-yl)methylamino]acetamide;molecular hydrogen is sourced from PubChem (CID 176581326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).