1-[5-[[5-tert-butyl-1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid

C26H32N6O5 — CID 69055919

IUPAC1-[5-[[5-tert-butyl-1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)cn(CCN3CCOCC3)c2=O)cc1-n1cc(C(=O)O)nn1
InChIInChI=1S/C26H32N6O5/c1-17-5-6-18(13-22(17)32-16-21(25(35)36)28-29-32)23(33)27-20-14-19(26(2,3)4)15-31(24(20)34)8-7-30-9-11-37-12-10-30/h5-6,13-16H,7-12H2,1-4H3,(H,27,33)(H,35,36)
InChIKeyIOCGKYLIBAJOLF-UHFFFAOYSA-N
MW508.58 g/mol
LogP2.32
Rot. Bonds7

About 1-[5-[[5-tert-butyl-1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid

1-[5-[[5-tert-butyl-1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid (PubChem CID 69055919) has the molecular formula C26H32N6O5 and a molecular weight of 508.58 g/mol. Its IUPAC name is 1-[5-[[5-tert-butyl-1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[5-tert-butyl-1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid
PubChem CID69055919
Molecular FormulaC26H32N6O5
Molecular Weight508.58 g/mol
Exact Mass508.24
IUPAC Name1-[5-[[5-tert-butyl-1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)cn(CCN3CCOCC3)c2=O)cc1-n1cc(C(=O)O)nn1
InChIInChI=1S/C26H32N6O5/c1-17-5-6-18(13-22(17)32-16-21(25(35)36)28-29-32)23(33)27-20-14-19(26(2,3)4)15-31(24(20)34)8-7-30-9-11-37-12-10-30/h5-6,13-16H,7-12H2,1-4H3,(H,27,33)(H,35,36)
InChIKeyIOCGKYLIBAJOLF-UHFFFAOYSA-N
XLogP2.32
TPSA131.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[5-[[5-tert-butyl-1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[5-[(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid
CID 69056775
1-[5-[[5-tert-butyl-3-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid
CID 69056244
N-[5-tert-butyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
CID 25172462
1-[5-[(5-tert-butyl-2-methyl-3-pyridinyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide
CID 11271188
1-[5-[(5-tert-butyl-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide
CID 11272041
4-methyl-N-[2-(morpholin-4-ylmethyl)phenyl]-3-pyrazol-1-ylbenzamide
CID 46968974
3-benzamido-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 17226356
1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(2-methylphenyl)triazole-4-carboxamide
CID 10099947
1-[2-methyl-5-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
CID 66475268
2-N-(2,5-dimethylphenyl)-4-N-(2-morpholin-4-ylethyl)pyridine-2,4-dicarboxamide
CID 109083747
1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-[2-(dimethylamino)-2-methylpropyl]triazole-4-carboxamide
CID 10326232
1-(2-morpholin-4-ylethyl)triazole-4-carboxylic acid
CID 29082618

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-tert-butyl-1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[5-[[5-tert-butyl-1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid (CID 69055919) is 1-[5-[[5-tert-butyl-1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[5-[[5-tert-butyl-1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[5-[[5-tert-butyl-1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid is Cc1ccc(C(=O)Nc2cc(C(C)(C)C)cn(CCN3CCOCC3)c2=O)cc1-n1cc(C(=O)O)nn1.
What is the InChIKey of 1-[5-[[5-tert-butyl-1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid?
The InChIKey is IOCGKYLIBAJOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O5/c1-17-5-6-18(13-22(17)32-16-21(25(35)36)28-29-32)23(33)27-20-14-19(26(2,3)4)15-31(24(20)34)8-7-30-9-11-37-12-10-30/h5-6,13-16H,7-12H2,1-4H3,(H,27,33)(H,35,36).
What are the key properties of 1-[5-[[5-tert-butyl-1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid?
1-[5-[[5-tert-butyl-1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid has a molecular weight of 508.58 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-tert-butyl-1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 69055919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).