1-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridin-2-yl]ethanone

C21H29NO2 — CID 134372080

IUPAC1-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridin-2-yl]ethanone
SMILESCC(=O)c1cc2nc(C3CCC(C)(C)CC3)cc(C(C)(C)C)c2o1
InChIInChI=1S/C21H29NO2/c1-13(23)18-12-17-19(24-18)15(20(2,3)4)11-16(22-17)14-7-9-21(5,6)10-8-14/h11-12,14H,7-10H2,1-6H3
InChIKeyZRYCOLHEDLSNAE-UHFFFAOYSA-N
MW327.47 g/mol
LogP6.01
Rot. Bonds2

About 1-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridin-2-yl]ethanone

1-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridin-2-yl]ethanone (PubChem CID 134372080) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridin-2-yl]ethanone.

Molecular Properties

Compound Name1-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridin-2-yl]ethanone
PubChem CID134372080
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name1-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridin-2-yl]ethanone
SMILESCC(=O)c1cc2nc(C3CCC(C)(C)CC3)cc(C(C)(C)C)c2o1
InChIInChI=1S/C21H29NO2/c1-13(23)18-12-17-19(24-18)15(20(2,3)4)11-16(22-17)14-7-9-21(5,6)10-8-14/h11-12,14H,7-10H2,1-6H3
InChIKeyZRYCOLHEDLSNAE-UHFFFAOYSA-N
XLogP6.01
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridin-2-yl]ethanone?
The IUPAC name of 1-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridin-2-yl]ethanone (CID 134372080) is 1-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridin-2-yl]ethanone.
What is the SMILES notation for 1-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridin-2-yl]ethanone?
The canonical SMILES for 1-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridin-2-yl]ethanone is CC(=O)c1cc2nc(C3CCC(C)(C)CC3)cc(C(C)(C)C)c2o1.
What is the InChIKey of 1-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridin-2-yl]ethanone?
The InChIKey is ZRYCOLHEDLSNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-13(23)18-12-17-19(24-18)15(20(2,3)4)11-16(22-17)14-7-9-21(5,6)10-8-14/h11-12,14H,7-10H2,1-6H3.
What are the key properties of 1-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridin-2-yl]ethanone?
1-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridin-2-yl]ethanone has a molecular weight of 327.47 g/mol, XLogP of 6.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridin-2-yl]ethanone is sourced from PubChem (CID 134372080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).