4-[(2-chlorospiro[5,6-dihydropyrano[3,4-b]pyridine-8,3'-oxolane]-4-yl)oxymethyl]oxane-4-carbonitrile

C18H21ClN2O4 — CID 168877012

IUPAC4-[(2-chlorospiro[5,6-dihydropyrano[3,4-b]pyridine-8,3'-oxolane]-4-yl)oxymethyl]oxane-4-carbonitrile
SMILESN#CC1(COc2cc(Cl)nc3c2CCOC32CCOC2)CCOCC1
InChIInChI=1S/C18H21ClN2O4/c19-15-9-14(24-11-17(10-20)2-6-22-7-3-17)13-1-5-25-18(16(13)21-15)4-8-23-12-18/h9H,1-8,11-12H2
InChIKeyAYGKECSSAHJYQM-UHFFFAOYSA-N
MW364.83 g/mol
LogP2.62
Rot. Bonds3

About 4-[(2-chlorospiro[5,6-dihydropyrano[3,4-b]pyridine-8,3'-oxolane]-4-yl)oxymethyl]oxane-4-carbonitrile

4-[(2-chlorospiro[5,6-dihydropyrano[3,4-b]pyridine-8,3'-oxolane]-4-yl)oxymethyl]oxane-4-carbonitrile (PubChem CID 168877012) has the molecular formula C18H21ClN2O4 and a molecular weight of 364.83 g/mol. Its IUPAC name is 4-[(2-chlorospiro[5,6-dihydropyrano[3,4-b]pyridine-8,3'-oxolane]-4-yl)oxymethyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[(2-chlorospiro[5,6-dihydropyrano[3,4-b]pyridine-8,3'-oxolane]-4-yl)oxymethyl]oxane-4-carbonitrile
PubChem CID168877012
Molecular FormulaC18H21ClN2O4
Molecular Weight364.83 g/mol
Exact Mass364.12
IUPAC Name4-[(2-chlorospiro[5,6-dihydropyrano[3,4-b]pyridine-8,3'-oxolane]-4-yl)oxymethyl]oxane-4-carbonitrile
SMILESN#CC1(COc2cc(Cl)nc3c2CCOC32CCOC2)CCOCC1
InChIInChI=1S/C18H21ClN2O4/c19-15-9-14(24-11-17(10-20)2-6-22-7-3-17)13-1-5-25-18(16(13)21-15)4-8-23-12-18/h9H,1-8,11-12H2
InChIKeyAYGKECSSAHJYQM-UHFFFAOYSA-N
XLogP2.62
TPSA73.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorospiro[5,6-dihydropyrano[3,4-b]pyridine-8,3'-oxolane]-4-yl)oxymethyl]oxane-4-carbonitrile?
The IUPAC name of 4-[(2-chlorospiro[5,6-dihydropyrano[3,4-b]pyridine-8,3'-oxolane]-4-yl)oxymethyl]oxane-4-carbonitrile (CID 168877012) is 4-[(2-chlorospiro[5,6-dihydropyrano[3,4-b]pyridine-8,3'-oxolane]-4-yl)oxymethyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[(2-chlorospiro[5,6-dihydropyrano[3,4-b]pyridine-8,3'-oxolane]-4-yl)oxymethyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[(2-chlorospiro[5,6-dihydropyrano[3,4-b]pyridine-8,3'-oxolane]-4-yl)oxymethyl]oxane-4-carbonitrile is N#CC1(COc2cc(Cl)nc3c2CCOC32CCOC2)CCOCC1.
What is the InChIKey of 4-[(2-chlorospiro[5,6-dihydropyrano[3,4-b]pyridine-8,3'-oxolane]-4-yl)oxymethyl]oxane-4-carbonitrile?
The InChIKey is AYGKECSSAHJYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4/c19-15-9-14(24-11-17(10-20)2-6-22-7-3-17)13-1-5-25-18(16(13)21-15)4-8-23-12-18/h9H,1-8,11-12H2.
What are the key properties of 4-[(2-chlorospiro[5,6-dihydropyrano[3,4-b]pyridine-8,3'-oxolane]-4-yl)oxymethyl]oxane-4-carbonitrile?
4-[(2-chlorospiro[5,6-dihydropyrano[3,4-b]pyridine-8,3'-oxolane]-4-yl)oxymethyl]oxane-4-carbonitrile has a molecular weight of 364.83 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorospiro[5,6-dihydropyrano[3,4-b]pyridine-8,3'-oxolane]-4-yl)oxymethyl]oxane-4-carbonitrile is sourced from PubChem (CID 168877012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).