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

C26H31FN4O3 — CID 90362894

IUPACN-[(4,5-dimethoxy-2-pyridinyl)methyl]-1-[2-(3-fluoro-6-methyl-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine
SMILESCOc1cnc(CNC23CCC(CCc4c(F)cnc5ccc(C)nc45)(CC2)OC3)cc1OC
InChIInChI=1S/C26H31FN4O3/c1-17-4-5-21-24(31-17)19(20(27)14-29-21)6-7-26-10-8-25(9-11-26,16-34-26)30-13-18-12-22(32-2)23(33-3)15-28-18/h4-5,12,14-15,30H,6-11,13,16H2,1-3H3
InChIKeyQIGDSZBQOYJEDM-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.29
Rot. Bonds8

About N-[(4,5-dimethoxy-2-pyridinyl)methyl]-1-[2-(3-fluoro-6-methyl-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-methyl-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine (PubChem CID 90362894) has the molecular formula C26H31FN4O3 and a molecular weight of 466.56 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-pyridinyl)methyl]-1-[2-(3-fluoro-6-methyl-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-pyridinyl)methyl]-1-[2-(3-fluoro-6-methyl-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine
PubChem CID90362894
Molecular FormulaC26H31FN4O3
Molecular Weight466.56 g/mol
Exact Mass466.24
IUPAC NameN-[(4,5-dimethoxy-2-pyridinyl)methyl]-1-[2-(3-fluoro-6-methyl-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine
SMILESCOc1cnc(CNC23CCC(CCc4c(F)cnc5ccc(C)nc45)(CC2)OC3)cc1OC
InChIInChI=1S/C26H31FN4O3/c1-17-4-5-21-24(31-17)19(20(27)14-29-21)6-7-26-10-8-25(9-11-26,16-34-26)30-13-18-12-22(32-2)23(33-3)15-28-18/h4-5,12,14-15,30H,6-11,13,16H2,1-3H3
InChIKeyQIGDSZBQOYJEDM-UHFFFAOYSA-N
XLogP4.29
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-pyridinyl)methyl]-1-[2-(3-fluoro-6-methyl-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-methyl-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine (CID 90362894) is N-[(4,5-dimethoxy-2-pyridinyl)methyl]-1-[2-(3-fluoro-6-methyl-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-methyl-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-methyl-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine is COc1cnc(CNC23CCC(CCc4c(F)cnc5ccc(C)nc45)(CC2)OC3)cc1OC.
What is the InChIKey of N-[(4,5-dimethoxy-2-pyridinyl)methyl]-1-[2-(3-fluoro-6-methyl-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine?
The InChIKey is QIGDSZBQOYJEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O3/c1-17-4-5-21-24(31-17)19(20(27)14-29-21)6-7-26-10-8-25(9-11-26,16-34-26)30-13-18-12-22(32-2)23(33-3)15-28-18/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-methyl-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-methyl-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine has a molecular weight of 466.56 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethoxy-2-pyridinyl)methyl]-1-[2-(3-fluoro-6-methyl-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine is sourced from PubChem (CID 90362894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).