3-[[(1R)-6-(4-cyclobutyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid

C27H30N4O2 — CID 129280249

IUPAC3-[[(1R)-6-(4-cyclobutyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESCN(c1ccc(C2CCC2)cc1)c1ccc2c(c1)CCN[C@H]2CNc1cnccc1C(=O)O
InChIInChI=1S/C27H30N4O2/c1-31(21-7-5-19(6-8-21)18-3-2-4-18)22-9-10-23-20(15-22)11-14-29-26(23)17-30-25-16-28-13-12-24(25)27(32)33/h5-10,12-13,15-16,18,26,29-30H,2-4,11,14,17H2,1H3,(H,32,33)/t26-/m0/s1
InChIKeyGCBWXHJQHBBOEF-SANMLTNESA-N
MW442.56 g/mol
LogP5.11
Rot. Bonds7

About 3-[[(1R)-6-(4-cyclobutyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid

3-[[(1R)-6-(4-cyclobutyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 129280249) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 3-[[(1R)-6-(4-cyclobutyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(1R)-6-(4-cyclobutyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID129280249
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name3-[[(1R)-6-(4-cyclobutyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESCN(c1ccc(C2CCC2)cc1)c1ccc2c(c1)CCN[C@H]2CNc1cnccc1C(=O)O
InChIInChI=1S/C27H30N4O2/c1-31(21-7-5-19(6-8-21)18-3-2-4-18)22-9-10-23-20(15-22)11-14-29-26(23)17-30-25-16-28-13-12-24(25)27(32)33/h5-10,12-13,15-16,18,26,29-30H,2-4,11,14,17H2,1H3,(H,32,33)/t26-/m0/s1
InChIKeyGCBWXHJQHBBOEF-SANMLTNESA-N
XLogP5.11
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.11
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-[[(1R)-6-(4-cyclobutyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[(1R)-6-(4-cyclobutyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid (CID 129280249) is 3-[[(1R)-6-(4-cyclobutyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[(1R)-6-(4-cyclobutyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[(1R)-6-(4-cyclobutyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid is CN(c1ccc(C2CCC2)cc1)c1ccc2c(c1)CCN[C@H]2CNc1cnccc1C(=O)O.
What is the InChIKey of 3-[[(1R)-6-(4-cyclobutyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is GCBWXHJQHBBOEF-SANMLTNESA-N. The full InChI is InChI=1S/C27H30N4O2/c1-31(21-7-5-19(6-8-21)18-3-2-4-18)22-9-10-23-20(15-22)11-14-29-26(23)17-30-25-16-28-13-12-24(25)27(32)33/h5-10,12-13,15-16,18,26,29-30H,2-4,11,14,17H2,1H3,(H,32,33)/t26-/m0/s1.
What are the key properties of 3-[[(1R)-6-(4-cyclobutyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
3-[[(1R)-6-(4-cyclobutyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 442.56 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-6-(4-cyclobutyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 129280249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).