2-(2H-benzotriazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid

C20H19N5O2 — CID 141344712

IUPAC2-(2H-benzotriazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid
SMILESCC(C)N(C)c1cc2cc(C(=O)O)ccc2nc1-c1ccc2n[nH]nc2c1
InChIInChI=1S/C20H19N5O2/c1-11(2)25(3)18-10-14-8-13(20(26)27)5-6-15(14)21-19(18)12-4-7-16-17(9-12)23-24-22-16/h4-11H,1-3H3,(H,26,27)(H,22,23,24)
InChIKeyVVGAWDQEOOGXKT-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.72
Rot. Bonds4

About 2-(2H-benzotriazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid

2-(2H-benzotriazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid (PubChem CID 141344712) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 2-(2H-benzotriazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-(2H-benzotriazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid
PubChem CID141344712
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name2-(2H-benzotriazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid
SMILESCC(C)N(C)c1cc2cc(C(=O)O)ccc2nc1-c1ccc2n[nH]nc2c1
InChIInChI=1S/C20H19N5O2/c1-11(2)25(3)18-10-14-8-13(20(26)27)5-6-15(14)21-19(18)12-4-7-16-17(9-12)23-24-22-16/h4-11H,1-3H3,(H,26,27)(H,22,23,24)
InChIKeyVVGAWDQEOOGXKT-UHFFFAOYSA-N
XLogP3.72
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1H-indazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid
CID 141344445
2-(6-amino-3-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid
CID 141344901
2-(5-chloro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid
CID 141344555
methyl 2-(2-methyl-1H-indol-5-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylate
CID 141447996
3-[cyclopropyl(methyl)amino]-2-phenylquinoline-6-carboxylic acid
CID 141344770
3-[cyclopropyl(methyl)amino]-2-(2-methyl-1H-indol-5-yl)quinoline-6-carboxylic acid
CID 141448054
2-[2H-benzotriazole-5-carbonyl(methyl)amino]propanoic acid
CID 62626737
2-(benzimidazol-1-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid
CID 141344546
2-(4-acetamidophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
CID 70665292
methyl 3-[methyl(propan-2-yl)amino]-2-(3-phenylfuran-2-yl)quinoline-6-carboxylate
CID 141448044
N,N-diethyl-2-(4-fluorophenyl)quinolin-3-amine;quinoline-6-carboxylic acid
CID 174794508
4-[2H-benzotriazole-5-carbonyl(propan-2-yl)amino]butanoic acid
CID 60825852

Frequently Asked Questions

What is the IUPAC name of 2-(2H-benzotriazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid?
The IUPAC name of 2-(2H-benzotriazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid (CID 141344712) is 2-(2H-benzotriazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid.
What is the SMILES notation for 2-(2H-benzotriazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid?
The canonical SMILES for 2-(2H-benzotriazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid is CC(C)N(C)c1cc2cc(C(=O)O)ccc2nc1-c1ccc2n[nH]nc2c1.
What is the InChIKey of 2-(2H-benzotriazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid?
The InChIKey is VVGAWDQEOOGXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-11(2)25(3)18-10-14-8-13(20(26)27)5-6-15(14)21-19(18)12-4-7-16-17(9-12)23-24-22-16/h4-11H,1-3H3,(H,26,27)(H,22,23,24).
What are the key properties of 2-(2H-benzotriazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid?
2-(2H-benzotriazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid has a molecular weight of 361.41 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-benzotriazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid is sourced from PubChem (CID 141344712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).