1-(2-propan-2-ylcyclohexyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

C16H30N2 — CID 102677985

IUPAC1-(2-propan-2-ylcyclohexyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC(C)C1CCCCC1N1CCCC2CNCC21
InChIInChI=1S/C16H30N2/c1-12(2)14-7-3-4-8-15(14)18-9-5-6-13-10-17-11-16(13)18/h12-17H,3-11H2,1-2H3
InChIKeyCZBRJSUCKNBLAO-UHFFFAOYSA-N
MW250.43 g/mol
LogP2.88
Rot. Bonds2

About 1-(2-propan-2-ylcyclohexyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

1-(2-propan-2-ylcyclohexyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102677985) has the molecular formula C16H30N2 and a molecular weight of 250.43 g/mol. Its IUPAC name is 1-(2-propan-2-ylcyclohexyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-(2-propan-2-ylcyclohexyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102677985
Molecular FormulaC16H30N2
Molecular Weight250.43 g/mol
Exact Mass250.24
IUPAC Name1-(2-propan-2-ylcyclohexyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC(C)C1CCCCC1N1CCCC2CNCC21
InChIInChI=1S/C16H30N2/c1-12(2)14-7-3-4-8-15(14)18-9-5-6-13-10-17-11-16(13)18/h12-17H,3-11H2,1-2H3
InChIKeyCZBRJSUCKNBLAO-UHFFFAOYSA-N
XLogP2.88
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-ylcyclohexyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-(2-propan-2-ylcyclohexyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102677985) is 1-(2-propan-2-ylcyclohexyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-(2-propan-2-ylcyclohexyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-(2-propan-2-ylcyclohexyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is CC(C)C1CCCCC1N1CCCC2CNCC21.
What is the InChIKey of 1-(2-propan-2-ylcyclohexyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is CZBRJSUCKNBLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2/c1-12(2)14-7-3-4-8-15(14)18-9-5-6-13-10-17-11-16(13)18/h12-17H,3-11H2,1-2H3.
What are the key properties of 1-(2-propan-2-ylcyclohexyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-(2-propan-2-ylcyclohexyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 250.43 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-ylcyclohexyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102677985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).