3-[[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid

C25H25N3O3 — CID 118606489

IUPAC3-[[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NCC1CCCc2cc(N3CCOc4ccccc43)ccc21
InChIInChI=1S/C25H25N3O3/c29-25(30)21-10-11-26-16-22(21)27-15-18-5-3-4-17-14-19(8-9-20(17)18)28-12-13-31-24-7-2-1-6-23(24)28/h1-2,6-11,14,16,18,27H,3-5,12-13,15H2,(H,29,30)
InChIKeyUHRJAJKATKFRNA-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.84
Rot. Bonds5

About 3-[[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid

3-[[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 118606489) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-[[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID118606489
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name3-[[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NCC1CCCc2cc(N3CCOc4ccccc43)ccc21
InChIInChI=1S/C25H25N3O3/c29-25(30)21-10-11-26-16-22(21)27-15-18-5-3-4-17-14-19(8-9-20(17)18)28-12-13-31-24-7-2-1-6-23(24)28/h1-2,6-11,14,16,18,27H,3-5,12-13,15H2,(H,29,30)
InChIKeyUHRJAJKATKFRNA-UHFFFAOYSA-N
XLogP4.84
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid (CID 118606489) is 3-[[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid is O=C(O)c1ccncc1NCC1CCCc2cc(N3CCOc4ccccc43)ccc21.
What is the InChIKey of 3-[[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is UHRJAJKATKFRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c29-25(30)21-10-11-26-16-22(21)27-15-18-5-3-4-17-14-19(8-9-20(17)18)28-12-13-31-24-7-2-1-6-23(24)28/h1-2,6-11,14,16,18,27H,3-5,12-13,15H2,(H,29,30).
What are the key properties of 3-[[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
3-[[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 415.49 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2,3-dihydro-1,4-benzoxazin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 118606489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).