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

C27H28N6O4 — CID 71152971

IUPAC6-methoxy-4-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridine-3-carbonitrile
SMILESCOc1ccc2ncc(C#N)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIInChI=1S/C27H28N6O4/c1-35-23-5-3-20-24(33-23)19(17(12-28)13-29-20)6-7-27-10-8-26(9-11-27,16-37-27)30-14-18-2-4-21-25(31-18)32-22(34)15-36-21/h2-5,13,30H,6-11,14-16H2,1H3,(H,31,32,34)
InChIKeyWCYXNADXJFLPLU-UHFFFAOYSA-N
MW500.56 g/mol
LogP3.04
Rot. Bonds7

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

6-methoxy-4-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridine-3-carbonitrile (PubChem CID 71152971) has the molecular formula C27H28N6O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is 6-methoxy-4-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methoxy-4-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridine-3-carbonitrile
PubChem CID71152971
Molecular FormulaC27H28N6O4
Molecular Weight500.56 g/mol
Exact Mass500.22
IUPAC Name6-methoxy-4-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridine-3-carbonitrile
SMILESCOc1ccc2ncc(C#N)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIInChI=1S/C27H28N6O4/c1-35-23-5-3-20-24(33-23)19(17(12-28)13-29-20)6-7-27-10-8-26(9-11-27,16-37-27)30-14-18-2-4-21-25(31-18)32-22(34)15-36-21/h2-5,13,30H,6-11,14-16H2,1H3,(H,31,32,34)
InChIKeyWCYXNADXJFLPLU-UHFFFAOYSA-N
XLogP3.04
TPSA131.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridine-3-carbonitrile?
The IUPAC name of 6-methoxy-4-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridine-3-carbonitrile (CID 71152971) is 6-methoxy-4-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridine-3-carbonitrile.
What is the SMILES notation for 6-methoxy-4-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridine-3-carbonitrile?
The canonical SMILES for 6-methoxy-4-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridine-3-carbonitrile is COc1ccc2ncc(C#N)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1.
What is the InChIKey of 6-methoxy-4-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridine-3-carbonitrile?
The InChIKey is WCYXNADXJFLPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4/c1-35-23-5-3-20-24(33-23)19(17(12-28)13-29-20)6-7-27-10-8-26(9-11-27,16-37-27)30-14-18-2-4-21-25(31-18)32-22(34)15-36-21/h2-5,13,30H,6-11,14-16H2,1H3,(H,31,32,34).
What are the key properties of 6-methoxy-4-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridine-3-carbonitrile?
6-methoxy-4-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridine-3-carbonitrile has a molecular weight of 500.56 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 71152971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).