3-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid

C18H20N2O3 — CID 77107522

IUPAC3-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid
SMILESCOc1cccc2c1CCCC2CNc1cnccc1C(=O)O
InChIInChI=1S/C18H20N2O3/c1-23-17-7-3-5-13-12(4-2-6-14(13)17)10-20-16-11-19-9-8-15(16)18(21)22/h3,5,7-9,11-12,20H,2,4,6,10H2,1H3,(H,21,22)
InChIKeyLUIQGWVWYJRRTA-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.32
Rot. Bonds5

About 3-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid

3-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid (PubChem CID 77107522) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid
PubChem CID77107522
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name3-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid
SMILESCOc1cccc2c1CCCC2CNc1cnccc1C(=O)O
InChIInChI=1S/C18H20N2O3/c1-23-17-7-3-5-13-12(4-2-6-14(13)17)10-20-16-11-19-9-8-15(16)18(21)22/h3,5,7-9,11-12,20H,2,4,6,10H2,1H3,(H,21,22)
InChIKeyLUIQGWVWYJRRTA-UHFFFAOYSA-N
XLogP3.32
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid (CID 77107522) is 3-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid is COc1cccc2c1CCCC2CNc1cnccc1C(=O)O.
What is the InChIKey of 3-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid?
The InChIKey is LUIQGWVWYJRRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-23-17-7-3-5-13-12(4-2-6-14(13)17)10-20-16-11-19-9-8-15(16)18(21)22/h3,5,7-9,11-12,20H,2,4,6,10H2,1H3,(H,21,22).
What are the key properties of 3-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid?
3-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 77107522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).