6-[[[1-[1-hydroxy-2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride

C25H29ClN6O6 — CID 90355492

IUPAC6-[[[1-[1-hydroxy-2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride
SMILESCOc1ccc2ncc(=O)n(CC(O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1.Cl
InChIInChI=1S/C25H28N6O6.ClH/c1-35-20-5-3-16-23(30-20)31(21(34)11-26-16)12-18(32)25-8-6-24(7-9-25,14-37-25)27-10-15-2-4-17-22(28-15)29-19(33)13-36-17;/h2-5,11,18,27,32H,6-10,12-14H2,1H3,(H,28,29,33);1H
InChIKeyJVORVRHFZBOAJK-UHFFFAOYSA-N
MW545.00 g/mol
LogP1.18
Rot. Bonds7

About 6-[[[1-[1-hydroxy-2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride

6-[[[1-[1-hydroxy-2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride (PubChem CID 90355492) has the molecular formula C25H29ClN6O6 and a molecular weight of 545.00 g/mol. Its IUPAC name is 6-[[[1-[1-hydroxy-2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride.

Molecular Properties

Compound Name6-[[[1-[1-hydroxy-2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride
PubChem CID90355492
Molecular FormulaC25H29ClN6O6
Molecular Weight545.00 g/mol
Exact Mass544.18
IUPAC Name6-[[[1-[1-hydroxy-2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride
SMILESCOc1ccc2ncc(=O)n(CC(O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1.Cl
InChIInChI=1S/C25H28N6O6.ClH/c1-35-20-5-3-16-23(30-20)31(21(34)11-26-16)12-18(32)25-8-6-24(7-9-25,14-37-25)27-10-15-2-4-17-22(28-15)29-19(33)13-36-17;/h2-5,11,18,27,32H,6-10,12-14H2,1H3,(H,28,29,33);1H
InChIKeyJVORVRHFZBOAJK-UHFFFAOYSA-N
XLogP1.18
TPSA149.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.00
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 6-[[[1-[1-hydroxy-2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[1-hydroxy-2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride?
The IUPAC name of 6-[[[1-[1-hydroxy-2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride (CID 90355492) is 6-[[[1-[1-hydroxy-2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride.
What is the SMILES notation for 6-[[[1-[1-hydroxy-2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride?
The canonical SMILES for 6-[[[1-[1-hydroxy-2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride is COc1ccc2ncc(=O)n(CC(O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1.Cl.
What is the InChIKey of 6-[[[1-[1-hydroxy-2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride?
The InChIKey is JVORVRHFZBOAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O6.ClH/c1-35-20-5-3-16-23(30-20)31(21(34)11-26-16)12-18(32)25-8-6-24(7-9-25,14-37-25)27-10-15-2-4-17-22(28-15)29-19(33)13-36-17;/h2-5,11,18,27,32H,6-10,12-14H2,1H3,(H,28,29,33);1H.
What are the key properties of 6-[[[1-[1-hydroxy-2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride?
6-[[[1-[1-hydroxy-2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride has a molecular weight of 545.00 g/mol, XLogP of 1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-[1-hydroxy-2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride is sourced from PubChem (CID 90355492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).