3-[[6-(N-methyl-4-propylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid

C26H30N4O2 — CID 129280293

IUPAC3-[[6-(N-methyl-4-propylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESCCCc1ccc(N(C)c2ccc3c(c2)CCNC3CNc2cnccc2C(=O)O)cc1
InChIInChI=1S/C26H30N4O2/c1-3-4-18-5-7-20(8-6-18)30(2)21-9-10-22-19(15-21)11-14-28-25(22)17-29-24-16-27-13-12-23(24)26(31)32/h5-10,12-13,15-16,25,28-29H,3-4,11,14,17H2,1-2H3,(H,31,32)
InChIKeyXOPWWZSKDBQXLK-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.80
Rot. Bonds8

About 3-[[6-(N-methyl-4-propylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid

3-[[6-(N-methyl-4-propylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 129280293) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 3-[[6-(N-methyl-4-propylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[6-(N-methyl-4-propylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID129280293
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name3-[[6-(N-methyl-4-propylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESCCCc1ccc(N(C)c2ccc3c(c2)CCNC3CNc2cnccc2C(=O)O)cc1
InChIInChI=1S/C26H30N4O2/c1-3-4-18-5-7-20(8-6-18)30(2)21-9-10-22-19(15-21)11-14-28-25(22)17-29-24-16-27-13-12-23(24)26(31)32/h5-10,12-13,15-16,25,28-29H,3-4,11,14,17H2,1-2H3,(H,31,32)
InChIKeyXOPWWZSKDBQXLK-UHFFFAOYSA-N
XLogP4.80
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 3-[[6-(N-methyl-4-propylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[6-[4-(dimethylamino)-N-methylanilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280199
3-[[6-(N-methyl-4-propan-2-ylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 130177048
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)-6-(4-cyclobutyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280249
3-[[(1R)-7-(N,4-dimethylanilino)-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280143
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)-5-(4-cyclopropyl-N-methylanilino)-2,3-dihydro-1H-isoindol-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280394
3-[[(1R)-5-(4-cyclopropyl-N-methylanilino)-2,3-dihydro-1H-isoindol-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280387
3-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 121291234
3-[[(1R)-5-(N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid
CID 118597580
methyl 3-[[(1R)-5-(N,4-dimethylanilino)-2,3-dihydro-1H-isoindol-1-yl]methylamino]pyridine-4-carboxylate
CID 166692794

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(N-methyl-4-propylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[6-(N-methyl-4-propylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid (CID 129280293) is 3-[[6-(N-methyl-4-propylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[6-(N-methyl-4-propylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[6-(N-methyl-4-propylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid is CCCc1ccc(N(C)c2ccc3c(c2)CCNC3CNc2cnccc2C(=O)O)cc1.
What is the InChIKey of 3-[[6-(N-methyl-4-propylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is XOPWWZSKDBQXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-3-4-18-5-7-20(8-6-18)30(2)21-9-10-22-19(15-21)11-14-28-25(22)17-29-24-16-27-13-12-23(24)26(31)32/h5-10,12-13,15-16,25,28-29H,3-4,11,14,17H2,1-2H3,(H,31,32).
What are the key properties of 3-[[6-(N-methyl-4-propylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
3-[[6-(N-methyl-4-propylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 430.55 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(N-methyl-4-propylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 129280293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).