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

C19H15N5O2 — CID 156850506

IUPAC7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILES[H]/N=C(\c1cnco1)c1cc(OC2CCc3cc(C#N)cnc32)ccc1N
InChIInChI=1S/C19H15N5O2/c20-7-11-5-12-1-4-16(19(12)24-8-11)26-13-2-3-15(21)14(6-13)18(22)17-9-23-10-25-17/h2-3,5-6,8-10,16,22H,1,4,21H2/b22-18-
InChIKeyMABSMFQAFZTWKG-PYCFMQQDSA-N
MW345.36 g/mol
LogP3.01
Rot. Bonds4

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

7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (PubChem CID 156850506) has the molecular formula C19H15N5O2 and a molecular weight of 345.36 g/mol. Its IUPAC name is 7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
PubChem CID156850506
Molecular FormulaC19H15N5O2
Molecular Weight345.36 g/mol
Exact Mass345.12
IUPAC Name7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILES[H]/N=C(\c1cnco1)c1cc(OC2CCc3cc(C#N)cnc32)ccc1N
InChIInChI=1S/C19H15N5O2/c20-7-11-5-12-1-4-16(19(12)24-8-11)26-13-2-3-15(21)14(6-13)18(22)17-9-23-10-25-17/h2-3,5-6,8-10,16,22H,1,4,21H2/b22-18-
InChIKeyMABSMFQAFZTWKG-PYCFMQQDSA-N
XLogP3.01
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.01
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]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of 7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (CID 156850506) is 7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-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]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for 7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is [H]/N=C(\c1cnco1)c1cc(OC2CCc3cc(C#N)cnc32)ccc1N.
What is the InChIKey of 7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is MABSMFQAFZTWKG-PYCFMQQDSA-N. The full InChI is InChI=1S/C19H15N5O2/c20-7-11-5-12-1-4-16(19(12)24-8-11)26-13-2-3-15(21)14(6-13)18(22)17-9-23-10-25-17/h2-3,5-6,8-10,16,22H,1,4,21H2/b22-18-.
What are the key properties of 7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
7-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 345.36 g/mol, XLogP of 3.01, 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]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 156850506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).