7-(6-methoxy-2-methyl-3-pyridinyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile

C18H17N5O3 — CID 137480017

IUPAC7-(6-methoxy-2-methyl-3-pyridinyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile
SMILESCOc1ccc(-c2cnc3c(c2)NC(=O)C2(CCN(C#N)C2)O3)c(C)n1
InChIInChI=1S/C18H17N5O3/c1-11-13(3-4-15(21-11)25-2)12-7-14-16(20-8-12)26-18(17(24)22-14)5-6-23(9-18)10-19/h3-4,7-8H,5-6,9H2,1-2H3,(H,22,24)
InChIKeyLXBSTCDUYMGEOO-UHFFFAOYSA-N
MW351.37 g/mol
LogP1.72
Rot. Bonds2

About 7-(6-methoxy-2-methyl-3-pyridinyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile

7-(6-methoxy-2-methyl-3-pyridinyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile (PubChem CID 137480017) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 7-(6-methoxy-2-methyl-3-pyridinyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile.

Molecular Properties

Compound Name7-(6-methoxy-2-methyl-3-pyridinyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile
PubChem CID137480017
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name7-(6-methoxy-2-methyl-3-pyridinyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile
SMILESCOc1ccc(-c2cnc3c(c2)NC(=O)C2(CCN(C#N)C2)O3)c(C)n1
InChIInChI=1S/C18H17N5O3/c1-11-13(3-4-15(21-11)25-2)12-7-14-16(20-8-12)26-18(17(24)22-14)5-6-23(9-18)10-19/h3-4,7-8H,5-6,9H2,1-2H3,(H,22,24)
InChIKeyLXBSTCDUYMGEOO-UHFFFAOYSA-N
XLogP1.72
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(6-methoxy-2-methyl-3-pyridinyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile?
The IUPAC name of 7-(6-methoxy-2-methyl-3-pyridinyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile (CID 137480017) is 7-(6-methoxy-2-methyl-3-pyridinyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile.
What is the SMILES notation for 7-(6-methoxy-2-methyl-3-pyridinyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile?
The canonical SMILES for 7-(6-methoxy-2-methyl-3-pyridinyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile is COc1ccc(-c2cnc3c(c2)NC(=O)C2(CCN(C#N)C2)O3)c(C)n1.
What is the InChIKey of 7-(6-methoxy-2-methyl-3-pyridinyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile?
The InChIKey is LXBSTCDUYMGEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-11-13(3-4-15(21-11)25-2)12-7-14-16(20-8-12)26-18(17(24)22-14)5-6-23(9-18)10-19/h3-4,7-8H,5-6,9H2,1-2H3,(H,22,24).
What are the key properties of 7-(6-methoxy-2-methyl-3-pyridinyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile?
7-(6-methoxy-2-methyl-3-pyridinyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile has a molecular weight of 351.37 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-methoxy-2-methyl-3-pyridinyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile is sourced from PubChem (CID 137480017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).