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

C26H30N4O2 — CID 130177048

IUPAC3-[[6-(N-methyl-4-propan-2-ylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESCC(C)c1ccc(N(C)c2ccc3c(c2)CCNC3CNc2cnccc2C(=O)O)cc1
InChIInChI=1S/C26H30N4O2/c1-17(2)18-4-6-20(7-5-18)30(3)21-8-9-22-19(14-21)10-13-28-25(22)16-29-24-15-27-12-11-23(24)26(31)32/h4-9,11-12,14-15,17,25,28-29H,10,13,16H2,1-3H3,(H,31,32)
InChIKeyBWTGBNOAZKOHEZ-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.97
Rot. Bonds7

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

3-[[6-(N-methyl-4-propan-2-ylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 130177048) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 3-[[6-(N-methyl-4-propan-2-ylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[6-(N-methyl-4-propan-2-ylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID130177048
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name3-[[6-(N-methyl-4-propan-2-ylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESCC(C)c1ccc(N(C)c2ccc3c(c2)CCNC3CNc2cnccc2C(=O)O)cc1
InChIInChI=1S/C26H30N4O2/c1-17(2)18-4-6-20(7-5-18)30(3)21-8-9-22-19(14-21)10-13-28-25(22)16-29-24-15-27-12-11-23(24)26(31)32/h4-9,11-12,14-15,17,25,28-29H,10,13,16H2,1-3H3,(H,31,32)
InChIKeyBWTGBNOAZKOHEZ-UHFFFAOYSA-N
XLogP4.97
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(N-methyl-4-propan-2-ylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[6-(N-methyl-4-propan-2-ylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid (CID 130177048) is 3-[[6-(N-methyl-4-propan-2-ylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[6-(N-methyl-4-propan-2-ylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[6-(N-methyl-4-propan-2-ylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid is CC(C)c1ccc(N(C)c2ccc3c(c2)CCNC3CNc2cnccc2C(=O)O)cc1.
What is the InChIKey of 3-[[6-(N-methyl-4-propan-2-ylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is BWTGBNOAZKOHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-17(2)18-4-6-20(7-5-18)30(3)21-8-9-22-19(14-21)10-13-28-25(22)16-29-24-15-27-12-11-23(24)26(31)32/h4-9,11-12,14-15,17,25,28-29H,10,13,16H2,1-3H3,(H,31,32).
What are the key properties of 3-[[6-(N-methyl-4-propan-2-ylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
3-[[6-(N-methyl-4-propan-2-ylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 430.55 g/mol, XLogP of 4.97, 7 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-propan-2-ylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 130177048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).