5-(2-hydroxyethyl)-6-oxo-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

C28H30N6O5 — CID 171357833

IUPAC5-(2-hydroxyethyl)-6-oxo-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
SMILESN#Cc1cnc2ccc(=O)n(CCO)c2c1CCC12CCC(NCc3ccc4c(n3)NC(=O)CO4)(CC1)CO2
InChIInChI=1S/C28H30N6O5/c29-13-18-14-30-21-2-4-24(37)34(11-12-35)25(21)20(18)5-6-28-9-7-27(8-10-28,17-39-28)31-15-19-1-3-22-26(32-19)33-23(36)16-38-22/h1-4,14,31,35H,5-12,15-17H2,(H,32,33,36)
InChIKeyANGAEYLGQCXREQ-UHFFFAOYSA-N
MW530.59 g/mol
LogP1.79
Rot. Bonds8

About 5-(2-hydroxyethyl)-6-oxo-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

5-(2-hydroxyethyl)-6-oxo-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 171357833) has the molecular formula C28H30N6O5 and a molecular weight of 530.59 g/mol. Its IUPAC name is 5-(2-hydroxyethyl)-6-oxo-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 Name5-(2-hydroxyethyl)-6-oxo-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 CID171357833
Molecular FormulaC28H30N6O5
Molecular Weight530.59 g/mol
Exact Mass530.23
IUPAC Name5-(2-hydroxyethyl)-6-oxo-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
SMILESN#Cc1cnc2ccc(=O)n(CCO)c2c1CCC12CCC(NCc3ccc4c(n3)NC(=O)CO4)(CC1)CO2
InChIInChI=1S/C28H30N6O5/c29-13-18-14-30-21-2-4-24(37)34(11-12-35)25(21)20(18)5-6-28-9-7-27(8-10-28,17-39-28)31-15-19-1-3-22-26(32-19)33-23(36)16-38-22/h1-4,14,31,35H,5-12,15-17H2,(H,32,33,36)
InChIKeyANGAEYLGQCXREQ-UHFFFAOYSA-N
XLogP1.79
TPSA151.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 5-(2-hydroxyethyl)-6-oxo-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 5-(2-hydroxyethyl)-6-oxo-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 5-(2-hydroxyethyl)-6-oxo-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 171357833) is 5-(2-hydroxyethyl)-6-oxo-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 5-(2-hydroxyethyl)-6-oxo-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 5-(2-hydroxyethyl)-6-oxo-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 N#Cc1cnc2ccc(=O)n(CCO)c2c1CCC12CCC(NCc3ccc4c(n3)NC(=O)CO4)(CC1)CO2.
What is the InChIKey of 5-(2-hydroxyethyl)-6-oxo-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 ANGAEYLGQCXREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O5/c29-13-18-14-30-21-2-4-24(37)34(11-12-35)25(21)20(18)5-6-28-9-7-27(8-10-28,17-39-28)31-15-19-1-3-22-26(32-19)33-23(36)16-38-22/h1-4,14,31,35H,5-12,15-17H2,(H,32,33,36).
What are the key properties of 5-(2-hydroxyethyl)-6-oxo-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?
5-(2-hydroxyethyl)-6-oxo-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 530.59 g/mol, XLogP of 1.79, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethyl)-6-oxo-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 171357833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).