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

C25H29N5O2 — CID 129280199

IUPAC3-[[6-[4-(dimethylamino)-N-methylanilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESCN(C)c1ccc(N(C)c2ccc3c(c2)CCNC3CNc2cnccc2C(=O)O)cc1
InChIInChI=1S/C25H29N5O2/c1-29(2)18-4-6-19(7-5-18)30(3)20-8-9-21-17(14-20)10-13-27-24(21)16-28-23-15-26-12-11-22(23)25(31)32/h4-9,11-12,14-15,24,27-28H,10,13,16H2,1-3H3,(H,31,32)
InChIKeyLNASVEIJNPIJHF-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.91
Rot. Bonds7

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

3-[[6-[4-(dimethylamino)-N-methylanilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 129280199) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-[[6-[4-(dimethylamino)-N-methylanilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[6-[4-(dimethylamino)-N-methylanilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID129280199
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name3-[[6-[4-(dimethylamino)-N-methylanilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESCN(C)c1ccc(N(C)c2ccc3c(c2)CCNC3CNc2cnccc2C(=O)O)cc1
InChIInChI=1S/C25H29N5O2/c1-29(2)18-4-6-19(7-5-18)30(3)20-8-9-21-17(14-20)10-13-27-24(21)16-28-23-15-26-12-11-22(23)25(31)32/h4-9,11-12,14-15,24,27-28H,10,13,16H2,1-3H3,(H,31,32)
InChIKeyLNASVEIJNPIJHF-UHFFFAOYSA-N
XLogP3.91
TPSA80.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[4-(dimethylamino)-N-methylanilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[6-[4-(dimethylamino)-N-methylanilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid (CID 129280199) is 3-[[6-[4-(dimethylamino)-N-methylanilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[6-[4-(dimethylamino)-N-methylanilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[6-[4-(dimethylamino)-N-methylanilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid is CN(C)c1ccc(N(C)c2ccc3c(c2)CCNC3CNc2cnccc2C(=O)O)cc1.
What is the InChIKey of 3-[[6-[4-(dimethylamino)-N-methylanilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is LNASVEIJNPIJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-29(2)18-4-6-19(7-5-18)30(3)20-8-9-21-17(14-20)10-13-27-24(21)16-28-23-15-26-12-11-22(23)25(31)32/h4-9,11-12,14-15,24,27-28H,10,13,16H2,1-3H3,(H,31,32).
What are the key properties of 3-[[6-[4-(dimethylamino)-N-methylanilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
3-[[6-[4-(dimethylamino)-N-methylanilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 431.54 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[4-(dimethylamino)-N-methylanilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 129280199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).