2-[6-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methoxy]-3-fluoro-1,5-naphthyridin-4-yl]ethyl-(2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid

C27H34FN3O6 — CID 71151132

IUPAC2-[6-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methoxy]-3-fluoro-1,5-naphthyridin-4-yl]ethyl-(2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid
SMILESCC1(C)O[C@H]2CC(COc3ccc4ncc(F)c(CCN(C(=O)O)C56CCC(CC5)OC6)c4n3)C[C@H]2O1
InChIInChI=1S/C27H34FN3O6/c1-26(2)36-21-11-16(12-22(21)37-26)14-34-23-4-3-20-24(30-23)18(19(28)13-29-20)7-10-31(25(32)33)27-8-5-17(6-9-27)35-15-27/h3-4,13,16-17,21-22H,5-12,14-15H2,1-2H3,(H,32,33)/t16?,17?,21-,22+,27?
InChIKeyYPNANTRMUHLTGR-ARPIJRCGSA-N
MW515.58 g/mol
LogP4.31
Rot. Bonds7

About 2-[6-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methoxy]-3-fluoro-1,5-naphthyridin-4-yl]ethyl-(2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid

2-[6-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methoxy]-3-fluoro-1,5-naphthyridin-4-yl]ethyl-(2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid (PubChem CID 71151132) has the molecular formula C27H34FN3O6 and a molecular weight of 515.58 g/mol. Its IUPAC name is 2-[6-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methoxy]-3-fluoro-1,5-naphthyridin-4-yl]ethyl-(2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid.

Molecular Properties

Compound Name2-[6-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methoxy]-3-fluoro-1,5-naphthyridin-4-yl]ethyl-(2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid
PubChem CID71151132
Molecular FormulaC27H34FN3O6
Molecular Weight515.58 g/mol
Exact Mass515.24
IUPAC Name2-[6-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methoxy]-3-fluoro-1,5-naphthyridin-4-yl]ethyl-(2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid
SMILESCC1(C)O[C@H]2CC(COc3ccc4ncc(F)c(CCN(C(=O)O)C56CCC(CC5)OC6)c4n3)C[C@H]2O1
InChIInChI=1S/C27H34FN3O6/c1-26(2)36-21-11-16(12-22(21)37-26)14-34-23-4-3-20-24(30-23)18(19(28)13-29-20)7-10-31(25(32)33)27-8-5-17(6-9-27)35-15-27/h3-4,13,16-17,21-22H,5-12,14-15H2,1-2H3,(H,32,33)/t16?,17?,21-,22+,27?
InChIKeyYPNANTRMUHLTGR-ARPIJRCGSA-N
XLogP4.31
TPSA103.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methoxy]-3-fluoro-1,5-naphthyridin-4-yl]ethyl-(2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methoxy]-3-fluoro-1,5-naphthyridin-4-yl]ethyl-(2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid?
The IUPAC name of 2-[6-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methoxy]-3-fluoro-1,5-naphthyridin-4-yl]ethyl-(2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid (CID 71151132) is 2-[6-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methoxy]-3-fluoro-1,5-naphthyridin-4-yl]ethyl-(2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid.
What is the SMILES notation for 2-[6-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methoxy]-3-fluoro-1,5-naphthyridin-4-yl]ethyl-(2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid?
The canonical SMILES for 2-[6-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methoxy]-3-fluoro-1,5-naphthyridin-4-yl]ethyl-(2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid is CC1(C)O[C@H]2CC(COc3ccc4ncc(F)c(CCN(C(=O)O)C56CCC(CC5)OC6)c4n3)C[C@H]2O1.
What is the InChIKey of 2-[6-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methoxy]-3-fluoro-1,5-naphthyridin-4-yl]ethyl-(2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid?
The InChIKey is YPNANTRMUHLTGR-ARPIJRCGSA-N. The full InChI is InChI=1S/C27H34FN3O6/c1-26(2)36-21-11-16(12-22(21)37-26)14-34-23-4-3-20-24(30-23)18(19(28)13-29-20)7-10-31(25(32)33)27-8-5-17(6-9-27)35-15-27/h3-4,13,16-17,21-22H,5-12,14-15H2,1-2H3,(H,32,33)/t16?,17?,21-,22+,27?.
What are the key properties of 2-[6-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methoxy]-3-fluoro-1,5-naphthyridin-4-yl]ethyl-(2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid?
2-[6-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methoxy]-3-fluoro-1,5-naphthyridin-4-yl]ethyl-(2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid has a molecular weight of 515.58 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methoxy]-3-fluoro-1,5-naphthyridin-4-yl]ethyl-(2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid is sourced from PubChem (CID 71151132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).