7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

C20H17N5O2 — CID 156850501

IUPAC7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILES[H]/N=C(\c1cnco1)c1cc(OC2CCc3c2ncc(C#N)c3C)ccc1N
InChIInChI=1S/C20H17N5O2/c1-11-12(7-21)8-25-20-14(11)3-5-17(20)27-13-2-4-16(22)15(6-13)19(23)18-9-24-10-26-18/h2,4,6,8-10,17,23H,3,5,22H2,1H3/b23-19-
InChIKeyGQCYZMQLEJTUNF-NMWGTECJSA-N
MW359.39 g/mol
LogP3.31
Rot. Bonds4

About 7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (PubChem CID 156850501) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
PubChem CID156850501
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILES[H]/N=C(\c1cnco1)c1cc(OC2CCc3c2ncc(C#N)c3C)ccc1N
InChIInChI=1S/C20H17N5O2/c1-11-12(7-21)8-25-20-14(11)3-5-17(20)27-13-2-4-16(22)15(6-13)19(23)18-9-24-10-26-18/h2,4,6,8-10,17,23H,3,5,22H2,1H3/b23-19-
InChIKeyGQCYZMQLEJTUNF-NMWGTECJSA-N
XLogP3.31
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of 7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (CID 156850501) is 7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for 7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is [H]/N=C(\c1cnco1)c1cc(OC2CCc3c2ncc(C#N)c3C)ccc1N.
What is the InChIKey of 7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is GQCYZMQLEJTUNF-NMWGTECJSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-11-12(7-21)8-25-20-14(11)3-5-17(20)27-13-2-4-16(22)15(6-13)19(23)18-9-24-10-26-18/h2,4,6,8-10,17,23H,3,5,22H2,1H3/b23-19-.
What are the key properties of 7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 359.39 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 156850501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).