1-[[(5-methyl-1-quinolin-8-yltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid

C21H23N5O3 — CID 120544143

IUPAC1-[[(5-methyl-1-quinolin-8-yltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1c(C(=O)NCC2(C(=O)O)CCCCC2)nnn1-c1cccc2cccnc12
InChIInChI=1S/C21H23N5O3/c1-14-17(19(27)23-13-21(20(28)29)10-3-2-4-11-21)24-25-26(14)16-9-5-7-15-8-6-12-22-18(15)16/h5-9,12H,2-4,10-11,13H2,1H3,(H,23,27)(H,28,29)
InChIKeyLFTRSSVXNNDZLL-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.89
Rot. Bonds5

About 1-[[(5-methyl-1-quinolin-8-yltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid

1-[[(5-methyl-1-quinolin-8-yltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 120544143) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 1-[[(5-methyl-1-quinolin-8-yltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(5-methyl-1-quinolin-8-yltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID120544143
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name1-[[(5-methyl-1-quinolin-8-yltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1c(C(=O)NCC2(C(=O)O)CCCCC2)nnn1-c1cccc2cccnc12
InChIInChI=1S/C21H23N5O3/c1-14-17(19(27)23-13-21(20(28)29)10-3-2-4-11-21)24-25-26(14)16-9-5-7-15-8-6-12-22-18(15)16/h5-9,12H,2-4,10-11,13H2,1H3,(H,23,27)(H,28,29)
InChIKeyLFTRSSVXNNDZLL-UHFFFAOYSA-N
XLogP2.89
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[(5-methyl-1-quinolin-8-yltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-[[(5-methyl-1-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544247
2-[1-[(5-methyl-1-quinolin-8-yltriazole-4-carbonyl)amino]cyclobutyl]acetic acid
CID 120521955
N-[(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)methyl]-5-methyl-1-quinolin-8-yltriazole-4-carboxamide
CID 167923641
5-methyl-N-[(2S)-2-pyrrolidin-1-ylpropyl]-1-quinolin-8-yltriazole-4-carboxamide
CID 95179929
2-methyl-2-[(5-methyl-1-quinolin-8-yltriazole-4-carbonyl)amino]butanoic acid
CID 120518470
2-methyl-2-[(5-methyl-1-quinolin-8-yltriazole-4-carbonyl)amino]pentanoic acid
CID 120516941
5-methyl-N-(2-methylpiperidin-3-yl)-1-quinolin-8-yltriazole-4-carboxamide
CID 120576888
5-methyl-N-(1-piperidin-3-ylethyl)-1-quinolin-8-yltriazole-4-carboxamide
CID 167875096
N-(1-aminohexan-2-yl)-5-methyl-1-quinolin-8-yltriazole-4-carboxamide;dihydrochloride
CID 119666236
[2-(methylaminomethyl)pyrrolidin-1-yl]-(5-methyl-1-quinolin-8-yltriazol-4-yl)methanone
CID 119649859
(4-hydroxypiperidin-1-yl)-(5-methyl-1-quinolin-8-yltriazol-4-yl)methanone
CID 111111026
[4-(ethylaminomethyl)piperidin-1-yl]-(5-methyl-1-quinolin-8-yltriazol-4-yl)methanone
CID 119645672

Frequently Asked Questions

What is the IUPAC name of 1-[[(5-methyl-1-quinolin-8-yltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(5-methyl-1-quinolin-8-yltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 120544143) is 1-[[(5-methyl-1-quinolin-8-yltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(5-methyl-1-quinolin-8-yltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(5-methyl-1-quinolin-8-yltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid is Cc1c(C(=O)NCC2(C(=O)O)CCCCC2)nnn1-c1cccc2cccnc12.
What is the InChIKey of 1-[[(5-methyl-1-quinolin-8-yltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is LFTRSSVXNNDZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-14-17(19(27)23-13-21(20(28)29)10-3-2-4-11-21)24-25-26(14)16-9-5-7-15-8-6-12-22-18(15)16/h5-9,12H,2-4,10-11,13H2,1H3,(H,23,27)(H,28,29).
What are the key properties of 1-[[(5-methyl-1-quinolin-8-yltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
1-[[(5-methyl-1-quinolin-8-yltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 393.45 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5-methyl-1-quinolin-8-yltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120544143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).