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

C17H18N2O2 — CID 77107120

IUPAC3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NC[C@H]1CCCc2ccccc21
InChIInChI=1S/C17H18N2O2/c20-17(21)15-8-9-18-11-16(15)19-10-13-6-3-5-12-4-1-2-7-14(12)13/h1-2,4,7-9,11,13,19H,3,5-6,10H2,(H,20,21)/t13-/m1/s1
InChIKeyDGPKTIKFLWFZTL-CYBMUJFWSA-N
MW282.34 g/mol
LogP3.31
Rot. Bonds4

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

3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 77107120) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID77107120
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NC[C@H]1CCCc2ccccc21
InChIInChI=1S/C17H18N2O2/c20-17(21)15-8-9-18-11-16(15)19-10-13-6-3-5-12-4-1-2-7-14(12)13/h1-2,4,7-9,11,13,19H,3,5-6,10H2,(H,20,21)/t13-/m1/s1
InChIKeyDGPKTIKFLWFZTL-CYBMUJFWSA-N
XLogP3.31
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid (CID 77107120) is 3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid is O=C(O)c1ccncc1NC[C@H]1CCCc2ccccc21.
What is the InChIKey of 3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is DGPKTIKFLWFZTL-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18N2O2/c20-17(21)15-8-9-18-11-16(15)19-10-13-6-3-5-12-4-1-2-7-14(12)13/h1-2,4,7-9,11,13,19H,3,5-6,10H2,(H,20,21)/t13-/m1/s1.
What are the key properties of 3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 77107120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).