1-[5-[[5-tert-butyl-3-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid

C27H34N6O5 — CID 69056244

IUPAC1-[5-[[5-tert-butyl-3-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid
SMILESCOc1c(NC(=O)c2ccc(C)c(-n3cc(C(=O)O)nn3)c2)cc(C(C)(C)C)cc1C(=O)NCCN(C)C
InChIInChI=1S/C27H34N6O5/c1-16-8-9-17(12-22(16)33-15-21(26(36)37)30-31-33)24(34)29-20-14-18(27(2,3)4)13-19(23(20)38-7)25(35)28-10-11-32(5)6/h8-9,12-15H,10-11H2,1-7H3,(H,28,35)(H,29,34)(H,36,37)
InChIKeyNKAIRQGGJUDIEK-UHFFFAOYSA-N
MW522.61 g/mol
LogP3.12
Rot. Bonds9

About 1-[5-[[5-tert-butyl-3-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid

1-[5-[[5-tert-butyl-3-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid (PubChem CID 69056244) has the molecular formula C27H34N6O5 and a molecular weight of 522.61 g/mol. Its IUPAC name is 1-[5-[[5-tert-butyl-3-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[5-tert-butyl-3-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid
PubChem CID69056244
Molecular FormulaC27H34N6O5
Molecular Weight522.61 g/mol
Exact Mass522.26
IUPAC Name1-[5-[[5-tert-butyl-3-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid
SMILESCOc1c(NC(=O)c2ccc(C)c(-n3cc(C(=O)O)nn3)c2)cc(C(C)(C)C)cc1C(=O)NCCN(C)C
InChIInChI=1S/C27H34N6O5/c1-16-8-9-17(12-22(16)33-15-21(26(36)37)30-31-33)24(34)29-20-14-18(27(2,3)4)13-19(23(20)38-7)25(35)28-10-11-32(5)6/h8-9,12-15H,10-11H2,1-7H3,(H,28,35)(H,29,34)(H,36,37)
InChIKeyNKAIRQGGJUDIEK-UHFFFAOYSA-N
XLogP3.12
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-[2-(dimethylamino)-2-methylpropyl]triazole-4-carboxamide
CID 10326232
1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(2-methylphenyl)triazole-4-carboxamide
CID 10099947
1-[5-[[5-tert-butyl-1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid
CID 69055919
1-[5-[(5-tert-butyl-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide
CID 11272041
1-[5-[(5-tert-butyl-2-methyl-3-pyridinyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide
CID 11271188
methyl 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenyl]triazole-4-carboxylate
CID 10075841
[1-[5-[(5-tert-butyl-2-methoxy-3-pyrazol-1-ylphenyl)carbamoyl]-2-methylphenyl]triazol-4-yl] N-(2,2-dimethylpropyl)carbamate
CID 67019998
1-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)pyrazole-4-carboxamide
CID 11540457
N-[5-tert-butyl-2-methoxy-3-[methyl(prop-2-enyl)amino]phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 25171217
N-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
CID 58367007
1-[5-[(5-tert-butyl-3-cyano-2-methoxyphenyl)carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;2,2-dimethylpropanamide
CID 69342282

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-tert-butyl-3-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[5-[[5-tert-butyl-3-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid (CID 69056244) is 1-[5-[[5-tert-butyl-3-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[5-[[5-tert-butyl-3-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[5-[[5-tert-butyl-3-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid is COc1c(NC(=O)c2ccc(C)c(-n3cc(C(=O)O)nn3)c2)cc(C(C)(C)C)cc1C(=O)NCCN(C)C.
What is the InChIKey of 1-[5-[[5-tert-butyl-3-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid?
The InChIKey is NKAIRQGGJUDIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O5/c1-16-8-9-17(12-22(16)33-15-21(26(36)37)30-31-33)24(34)29-20-14-18(27(2,3)4)13-19(23(20)38-7)25(35)28-10-11-32(5)6/h8-9,12-15H,10-11H2,1-7H3,(H,28,35)(H,29,34)(H,36,37).
What are the key properties of 1-[5-[[5-tert-butyl-3-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid?
1-[5-[[5-tert-butyl-3-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid has a molecular weight of 522.61 g/mol, XLogP of 3.12, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-tert-butyl-3-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 69056244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).