4-[2-hydroxy-2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile

C27H28N6O5 — CID 71152648

IUPAC4-[2-hydroxy-2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile
SMILESCOc1ccc2ncc(C#N)c(CC(O)C34CCC(N(C)c5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIInChI=1S/C27H28N6O5/c1-33(21-5-4-19-25(30-21)31-22(35)14-37-19)26-7-9-27(10-8-26,38-15-26)20(34)11-17-16(12-28)13-29-18-3-6-23(36-2)32-24(17)18/h3-6,13,20,34H,7-11,14-15H2,1-2H3,(H,30,31,35)
InChIKeyCHGWAAPJDPKNPK-UHFFFAOYSA-N
MW516.56 g/mol
LogP2.36
Rot. Bonds6

About 4-[2-hydroxy-2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile

4-[2-hydroxy-2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile (PubChem CID 71152648) has the molecular formula C27H28N6O5 and a molecular weight of 516.56 g/mol. Its IUPAC name is 4-[2-hydroxy-2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile
PubChem CID71152648
Molecular FormulaC27H28N6O5
Molecular Weight516.56 g/mol
Exact Mass516.21
IUPAC Name4-[2-hydroxy-2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile
SMILESCOc1ccc2ncc(C#N)c(CC(O)C34CCC(N(C)c5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIInChI=1S/C27H28N6O5/c1-33(21-5-4-19-25(30-21)31-22(35)14-37-19)26-7-9-27(10-8-26,38-15-26)20(34)11-17-16(12-28)13-29-18-3-6-23(36-2)32-24(17)18/h3-6,13,20,34H,7-11,14-15H2,1-2H3,(H,30,31,35)
InChIKeyCHGWAAPJDPKNPK-UHFFFAOYSA-N
XLogP2.36
TPSA142.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[2-hydroxy-2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile?
The IUPAC name of 4-[2-hydroxy-2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile (CID 71152648) is 4-[2-hydroxy-2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile.
What is the SMILES notation for 4-[2-hydroxy-2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile?
The canonical SMILES for 4-[2-hydroxy-2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile is COc1ccc2ncc(C#N)c(CC(O)C34CCC(N(C)c5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1.
What is the InChIKey of 4-[2-hydroxy-2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile?
The InChIKey is CHGWAAPJDPKNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O5/c1-33(21-5-4-19-25(30-21)31-22(35)14-37-19)26-7-9-27(10-8-26,38-15-26)20(34)11-17-16(12-28)13-29-18-3-6-23(36-2)32-24(17)18/h3-6,13,20,34H,7-11,14-15H2,1-2H3,(H,30,31,35).
What are the key properties of 4-[2-hydroxy-2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile?
4-[2-hydroxy-2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile has a molecular weight of 516.56 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 71152648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).