2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(cyclopenten-1-yl)-N-ethylacetamide

C16H27N3O — CID 102681908

IUPAC2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(cyclopenten-1-yl)-N-ethylacetamide
SMILESCCN(C(=O)CN1CCCC2CNCC21)C1=CCCC1
InChIInChI=1S/C16H27N3O/c1-2-19(14-7-3-4-8-14)16(20)12-18-9-5-6-13-10-17-11-15(13)18/h7,13,15,17H,2-6,8-12H2,1H3
InChIKeyBEXVRDLUXJSIII-UHFFFAOYSA-N
MW277.41 g/mol
LogP1.59
Rot. Bonds4

About 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(cyclopenten-1-yl)-N-ethylacetamide

2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(cyclopenten-1-yl)-N-ethylacetamide (PubChem CID 102681908) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(cyclopenten-1-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(cyclopenten-1-yl)-N-ethylacetamide
PubChem CID102681908
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(cyclopenten-1-yl)-N-ethylacetamide
SMILESCCN(C(=O)CN1CCCC2CNCC21)C1=CCCC1
InChIInChI=1S/C16H27N3O/c1-2-19(14-7-3-4-8-14)16(20)12-18-9-5-6-13-10-17-11-15(13)18/h7,13,15,17H,2-6,8-12H2,1H3
InChIKeyBEXVRDLUXJSIII-UHFFFAOYSA-N
XLogP1.59
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(cyclopenten-1-yl)-N-ethylacetamide?
The IUPAC name of 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(cyclopenten-1-yl)-N-ethylacetamide (CID 102681908) is 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(cyclopenten-1-yl)-N-ethylacetamide.
What is the SMILES notation for 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(cyclopenten-1-yl)-N-ethylacetamide?
The canonical SMILES for 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(cyclopenten-1-yl)-N-ethylacetamide is CCN(C(=O)CN1CCCC2CNCC21)C1=CCCC1.
What is the InChIKey of 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(cyclopenten-1-yl)-N-ethylacetamide?
The InChIKey is BEXVRDLUXJSIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-2-19(14-7-3-4-8-14)16(20)12-18-9-5-6-13-10-17-11-15(13)18/h7,13,15,17H,2-6,8-12H2,1H3.
What are the key properties of 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(cyclopenten-1-yl)-N-ethylacetamide?
2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(cyclopenten-1-yl)-N-ethylacetamide has a molecular weight of 277.41 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(cyclopenten-1-yl)-N-ethylacetamide is sourced from PubChem (CID 102681908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).