N-[(4,5-dimethoxy-2-pyridinyl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine

C26H31FN4O4 — CID 71153210

About N-[(4,5-dimethoxy-2-pyridinyl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine

N-[(4,5-dimethoxy-2-pyridinyl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine (PubChem CID 71153210) has the molecular formula C26H31FN4O4 and a molecular weight of 482.56 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-pyridinyl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine.

Molecular Properties

• Compound Name: N-[(4,5-dimethoxy-2-pyridinyl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine
• PubChem CID: 71153210
• Molecular Formula: C26H31FN4O4
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.23
• IUPAC Name: N-[(4,5-dimethoxy-2-pyridinyl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine
• SMILES: COc1ccc2ncc(F)c(CCC34CCC(NCc5cc(OC)c(OC)cn5)(CC3)CO4)c2n1
• InChI: InChI=1S/C26H31FN4O4/c1-32-21-12-17(28-15-22(21)33-2)13-30-25-8-10-26(11-9-25,35-16-25)7-6-18-19(27)14-29-20-4-5-23(34-3)31-24(18)20/h4-5,12,14-15,30H,6-11,13,16H2,1-3H3
• InChIKey: DXZLYGBXWVWNHP-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 87.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-pyridinyl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine?

The IUPAC name of N-[(4,5-dimethoxy-2-pyridinyl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine (CID 71153210) is N-[(4,5-dimethoxy-2-pyridinyl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine.

What is the SMILES notation for N-[(4,5-dimethoxy-2-pyridinyl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine?

The canonical SMILES for N-[(4,5-dimethoxy-2-pyridinyl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine is COc1ccc2ncc(F)c(CCC34CCC(NCc5cc(OC)c(OC)cn5)(CC3)CO4)c2n1.

What is the InChIKey of N-[(4,5-dimethoxy-2-pyridinyl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine?

The InChIKey is DXZLYGBXWVWNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O4/c1-32-21-12-17(28-15-22(21)33-2)13-30-25-8-10-26(11-9-25,35-16-25)7-6-18-19(27)14-29-20-4-5-23(34-3)31-24(18)20/h4-5,12,14-15,30H,6-11,13,16H2,1-3H3.

What are the key properties of N-[(4,5-dimethoxy-2-pyridinyl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine?

N-[(4,5-dimethoxy-2-pyridinyl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine has a molecular weight of 482.56 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,5-dimethoxy-2-pyridinyl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine is sourced from PubChem (CID 71153210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).