3-[[6-(2-methoxy-4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid

C26H29N3O3 — CID 129280256

IUPAC3-[[6-(2-methoxy-4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESCOc1cc(C(C)C)ccc1-c1ccc2c(c1)CCNC2CNc1cnccc1C(=O)O
InChIInChI=1S/C26H29N3O3/c1-16(2)17-4-7-21(25(13-17)32-3)18-5-6-20-19(12-18)8-11-28-24(20)15-29-23-14-27-10-9-22(23)26(30)31/h4-7,9-10,12-14,16,24,28-29H,8,11,15H2,1-3H3,(H,30,31)
InChIKeyMKVWNMGAAWOHHN-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.88
Rot. Bonds7

About 3-[[6-(2-methoxy-4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid

3-[[6-(2-methoxy-4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 129280256) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-[[6-(2-methoxy-4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[6-(2-methoxy-4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID129280256
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name3-[[6-(2-methoxy-4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESCOc1cc(C(C)C)ccc1-c1ccc2c(c1)CCNC2CNc1cnccc1C(=O)O
InChIInChI=1S/C26H29N3O3/c1-16(2)17-4-7-21(25(13-17)32-3)18-5-6-20-19(12-18)8-11-28-24(20)15-29-23-14-27-10-9-22(23)26(30)31/h4-7,9-10,12-14,16,24,28-29H,8,11,15H2,1-3H3,(H,30,31)
InChIKeyMKVWNMGAAWOHHN-UHFFFAOYSA-N
XLogP4.88
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[6-(2-methoxy-4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid with MolForge

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Related Compounds

3-[[6-(N-methyl-4-propan-2-ylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 130177048
3-[[(1S)-6-(4-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280149
3-[[6-[4-(dimethylamino)-N-methylanilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280199
3-[[(1R)-6-(N-methyl-4-propan-2-yloxyanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280442
3-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 121291234
3-[[6-(N-methyl-4-propylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280293
3-[[(1R)-7-(N,4-dimethylanilino)-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280143
3-[[(1R)-6-(4-cyclobutyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280249
3-[[6-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280287
3-[[(1S)-6-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280309
3-[[(1S)-6-(3,4-dihydro-2H-quinolin-1-yl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280472
3-[[(1R)-2-methyl-6-(2-methyl-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280084

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2-methoxy-4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[6-(2-methoxy-4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid (CID 129280256) is 3-[[6-(2-methoxy-4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[6-(2-methoxy-4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[6-(2-methoxy-4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid is COc1cc(C(C)C)ccc1-c1ccc2c(c1)CCNC2CNc1cnccc1C(=O)O.
What is the InChIKey of 3-[[6-(2-methoxy-4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is MKVWNMGAAWOHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-16(2)17-4-7-21(25(13-17)32-3)18-5-6-20-19(12-18)8-11-28-24(20)15-29-23-14-27-10-9-22(23)26(30)31/h4-7,9-10,12-14,16,24,28-29H,8,11,15H2,1-3H3,(H,30,31).
What are the key properties of 3-[[6-(2-methoxy-4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
3-[[6-(2-methoxy-4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 431.54 g/mol, XLogP of 4.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2-methoxy-4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 129280256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).