6-[[[1-[2-[3-(hydroxymethyl)-6-methoxy-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

C27H31N5O5 — CID 118735868

IUPAC6-[[[1-[2-[3-(hydroxymethyl)-6-methoxy-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCOc1ccc2ncc(CO)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIInChI=1S/C27H31N5O5/c1-35-23-5-3-20-24(32-23)19(17(14-33)12-28-20)6-7-27-10-8-26(9-11-27,16-37-27)29-13-18-2-4-21-25(30-18)31-22(34)15-36-21/h2-5,12,29,33H,6-11,13-16H2,1H3,(H,30,31,34)
InChIKeyVNEPIIATPXNUDN-UHFFFAOYSA-N
MW505.58 g/mol
LogP2.66
Rot. Bonds8

About 6-[[[1-[2-[3-(hydroxymethyl)-6-methoxy-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

6-[[[1-[2-[3-(hydroxymethyl)-6-methoxy-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 118735868) has the molecular formula C27H31N5O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is 6-[[[1-[2-[3-(hydroxymethyl)-6-methoxy-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name6-[[[1-[2-[3-(hydroxymethyl)-6-methoxy-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID118735868
Molecular FormulaC27H31N5O5
Molecular Weight505.58 g/mol
Exact Mass505.23
IUPAC Name6-[[[1-[2-[3-(hydroxymethyl)-6-methoxy-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCOc1ccc2ncc(CO)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIInChI=1S/C27H31N5O5/c1-35-23-5-3-20-24(32-23)19(17(14-33)12-28-20)6-7-27-10-8-26(9-11-27,16-37-27)29-13-18-2-4-21-25(30-18)31-22(34)15-36-21/h2-5,12,29,33H,6-11,13-16H2,1H3,(H,30,31,34)
InChIKeyVNEPIIATPXNUDN-UHFFFAOYSA-N
XLogP2.66
TPSA127.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-[[[1-[2-[3-(hydroxymethyl)-6-methoxy-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[2-[3-(hydroxymethyl)-6-methoxy-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 6-[[[1-[2-[3-(hydroxymethyl)-6-methoxy-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 118735868) is 6-[[[1-[2-[3-(hydroxymethyl)-6-methoxy-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 6-[[[1-[2-[3-(hydroxymethyl)-6-methoxy-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 6-[[[1-[2-[3-(hydroxymethyl)-6-methoxy-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is COc1ccc2ncc(CO)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1.
What is the InChIKey of 6-[[[1-[2-[3-(hydroxymethyl)-6-methoxy-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is VNEPIIATPXNUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5/c1-35-23-5-3-20-24(32-23)19(17(14-33)12-28-20)6-7-27-10-8-26(9-11-27,16-37-27)29-13-18-2-4-21-25(30-18)31-22(34)15-36-21/h2-5,12,29,33H,6-11,13-16H2,1H3,(H,30,31,34).
What are the key properties of 6-[[[1-[2-[3-(hydroxymethyl)-6-methoxy-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
6-[[[1-[2-[3-(hydroxymethyl)-6-methoxy-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 505.58 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-[2-[3-(hydroxymethyl)-6-methoxy-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 118735868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).