5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C21H24BrN3O2 — CID 135313781

IUPAC5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCN(CC1Cc2c(Br)cccc2CN1C(=O)O)C1CCCc2cccnc21
InChIInChI=1S/C21H24BrN3O2/c1-24(19-9-3-5-14-7-4-10-23-20(14)19)13-16-11-17-15(6-2-8-18(17)22)12-25(16)21(26)27/h2,4,6-8,10,16,19H,3,5,9,11-13H2,1H3,(H,26,27)
InChIKeyDKCWPLQEJSYWIS-UHFFFAOYSA-N
MW430.35 g/mol
LogP4.26
Rot. Bonds3

About 5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 135313781) has the molecular formula C21H24BrN3O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is 5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID135313781
Molecular FormulaC21H24BrN3O2
Molecular Weight430.35 g/mol
Exact Mass429.11
IUPAC Name5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCN(CC1Cc2c(Br)cccc2CN1C(=O)O)C1CCCc2cccnc21
InChIInChI=1S/C21H24BrN3O2/c1-24(19-9-3-5-14-7-4-10-23-20(14)19)13-16-11-17-15(6-2-8-18(17)22)12-25(16)21(26)27/h2,4,6-8,10,16,19H,3,5,9,11-13H2,1H3,(H,26,27)
InChIKeyDKCWPLQEJSYWIS-UHFFFAOYSA-N
XLogP4.26
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-thiomorpholin-4-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146398904
tert-butyl (3R)-5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3R)-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(oxetan-3-yl)piperazine
CID 161244454
(8S)-N-methyl-N-[[(3R)-2-methyl-5-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 146399138
4-[(3R)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperazine-1-carboxylic acid
CID 174980342
(8S)-N-[[(3R)-5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 146398742
(8S)-N-[[(3R)-5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-[[(3R)-5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 160703903
(8S)-N-[[(3R)-5-(2,2-dimethylmorpholin-4-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 153453189
3-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 135313956
3-[[[(E)-4-(pyridin-3-ylmethylamino)but-2-enyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 135314394
tert-butyl 3-[[cyclohexylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146373854
tert-butyl (3R)-3-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 153453199
benzyl 4-(3-aminopropoxy)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 77439339

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 135313781) is 5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CN(CC1Cc2c(Br)cccc2CN1C(=O)O)C1CCCc2cccnc21.
What is the InChIKey of 5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is DKCWPLQEJSYWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O2/c1-24(19-9-3-5-14-7-4-10-23-20(14)19)13-16-11-17-15(6-2-8-18(17)22)12-25(16)21(26)27/h2,4,6-8,10,16,19H,3,5,9,11-13H2,1H3,(H,26,27).
What are the key properties of 5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 430.35 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 135313781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).