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]-6-propoxy-1,5-naphthyridine-3-carbonitrile

C29H32N6O4 — CID 90363059

IUPAC4-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-propoxy-1,5-naphthyridine-3-carbonitrile
SMILESCCCOc1ccc2ncc(C#N)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIInChI=1S/C29H32N6O4/c1-2-13-37-25-6-4-22-26(35-25)21(19(14-30)15-31-22)7-8-29-11-9-28(10-12-29,18-39-29)32-16-20-3-5-23-27(33-20)34-24(36)17-38-23/h3-6,15,32H,2,7-13,16-18H2,1H3,(H,33,34,36)
InChIKeyNASHAOROSPKGSS-UHFFFAOYSA-N
MW528.61 g/mol
LogP3.82
Rot. Bonds9

About 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]-6-propoxy-1,5-naphthyridine-3-carbonitrile

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]-6-propoxy-1,5-naphthyridine-3-carbonitrile (PubChem CID 90363059) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is 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]-6-propoxy-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-propoxy-1,5-naphthyridine-3-carbonitrile
PubChem CID90363059
Molecular FormulaC29H32N6O4
Molecular Weight528.61 g/mol
Exact Mass528.25
IUPAC Name4-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-propoxy-1,5-naphthyridine-3-carbonitrile
SMILESCCCOc1ccc2ncc(C#N)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIInChI=1S/C29H32N6O4/c1-2-13-37-25-6-4-22-26(35-25)21(19(14-30)15-31-22)7-8-29-11-9-28(10-12-29,18-39-29)32-16-20-3-5-23-27(33-20)34-24(36)17-38-23/h3-6,15,32H,2,7-13,16-18H2,1H3,(H,33,34,36)
InChIKeyNASHAOROSPKGSS-UHFFFAOYSA-N
XLogP3.82
TPSA131.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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]-6-propoxy-1,5-naphthyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-6-propoxy-1,5-naphthyridine-3-carbonitrile?
The IUPAC name of 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]-6-propoxy-1,5-naphthyridine-3-carbonitrile (CID 90363059) is 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]-6-propoxy-1,5-naphthyridine-3-carbonitrile.
What is the SMILES notation for 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]-6-propoxy-1,5-naphthyridine-3-carbonitrile?
The canonical SMILES for 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]-6-propoxy-1,5-naphthyridine-3-carbonitrile is CCCOc1ccc2ncc(C#N)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1.
What is the InChIKey of 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]-6-propoxy-1,5-naphthyridine-3-carbonitrile?
The InChIKey is NASHAOROSPKGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4/c1-2-13-37-25-6-4-22-26(35-25)21(19(14-30)15-31-22)7-8-29-11-9-28(10-12-29,18-39-29)32-16-20-3-5-23-27(33-20)34-24(36)17-38-23/h3-6,15,32H,2,7-13,16-18H2,1H3,(H,33,34,36).
What are the key properties of 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]-6-propoxy-1,5-naphthyridine-3-carbonitrile?
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]-6-propoxy-1,5-naphthyridine-3-carbonitrile has a molecular weight of 528.61 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-6-propoxy-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 90363059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).