1'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine

C20H19N3O2 — CID 68576995

IUPAC1'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
SMILESCC(C)(C)C#Cc1nccc2c1Oc1ccccc1C21COC(N)=N1
InChIInChI=1S/C20H19N3O2/c1-19(2,3)10-8-15-17-14(9-11-22-15)20(12-24-18(21)23-20)13-6-4-5-7-16(13)25-17/h4-7,9,11H,12H2,1-3H3,(H2,21,23)
InChIKeyMUCVIPAQNLNXNI-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.17
Rot. Bonds

About 1'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine

1'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine (PubChem CID 68576995) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine.

Molecular Properties

Compound Name1'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
PubChem CID68576995
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name1'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
SMILESCC(C)(C)C#Cc1nccc2c1Oc1ccccc1C21COC(N)=N1
InChIInChI=1S/C20H19N3O2/c1-19(2,3)10-8-15-17-14(9-11-22-15)20(12-24-18(21)23-20)13-6-4-5-7-16(13)25-17/h4-7,9,11H,12H2,1-3H3,(H2,21,23)
InChIKeyMUCVIPAQNLNXNI-UHFFFAOYSA-N
XLogP3.17
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The IUPAC name of 1'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine (CID 68576995) is 1'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine.
What is the SMILES notation for 1'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The canonical SMILES for 1'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine is CC(C)(C)C#Cc1nccc2c1Oc1ccccc1C21COC(N)=N1.
What is the InChIKey of 1'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The InChIKey is MUCVIPAQNLNXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-19(2,3)10-8-15-17-14(9-11-22-15)20(12-24-18(21)23-20)13-6-4-5-7-16(13)25-17/h4-7,9,11H,12H2,1-3H3,(H2,21,23).
What are the key properties of 1'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
1'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine has a molecular weight of 333.39 g/mol, XLogP of 3.17, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine is sourced from PubChem (CID 68576995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).