2-methyl-8-[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

C27H28N6O3 — CID 118736045

IUPAC2-methyl-8-[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
SMILESCc1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc2cc1C#N
InChIInChI=1S/C27H28N6O3/c1-17-19(13-28)12-21-24(31-17)18(5-11-29-21)4-6-27-9-7-26(8-10-27,16-36-27)30-14-20-2-3-22-25(32-20)33-23(34)15-35-22/h2-3,5,11-12,30H,4,6-10,14-16H2,1H3,(H,32,33,34)
InChIKeyNGNXHJDLPHMLFY-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.34
Rot. Bonds6

About 2-methyl-8-[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

2-methyl-8-[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 118736045) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 2-methyl-8-[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 Name2-methyl-8-[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 CID118736045
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name2-methyl-8-[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
SMILESCc1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc2cc1C#N
InChIInChI=1S/C27H28N6O3/c1-17-19(13-28)12-21-24(31-17)18(5-11-29-21)4-6-27-9-7-26(8-10-27,16-36-27)30-14-20-2-3-22-25(32-20)33-23(34)15-35-22/h2-3,5,11-12,30H,4,6-10,14-16H2,1H3,(H,32,33,34)
InChIKeyNGNXHJDLPHMLFY-UHFFFAOYSA-N
XLogP3.34
TPSA122.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-methyl-8-[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 2-methyl-8-[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 2-methyl-8-[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 118736045) is 2-methyl-8-[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 2-methyl-8-[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 2-methyl-8-[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 Cc1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc2cc1C#N.
What is the InChIKey of 2-methyl-8-[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 NGNXHJDLPHMLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-17-19(13-28)12-21-24(31-17)18(5-11-29-21)4-6-27-9-7-26(8-10-27,16-36-27)30-14-20-2-3-22-25(32-20)33-23(34)15-35-22/h2-3,5,11-12,30H,4,6-10,14-16H2,1H3,(H,32,33,34).
What are the key properties of 2-methyl-8-[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?
2-methyl-8-[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 484.56 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-[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 118736045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).