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

C17H29N3O — CID 102681909

IUPAC2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(cyclohexen-1-yl)-N-ethylacetamide
SMILESCCN(C(=O)CN1CCCC2CNCC21)C1=CCCCC1
InChIInChI=1S/C17H29N3O/c1-2-20(15-8-4-3-5-9-15)17(21)13-19-10-6-7-14-11-18-12-16(14)19/h8,14,16,18H,2-7,9-13H2,1H3
InChIKeyZXRQXXDNIHPCNK-UHFFFAOYSA-N
MW291.44 g/mol
LogP1.98
Rot. Bonds4

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

2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(cyclohexen-1-yl)-N-ethylacetamide (PubChem CID 102681909) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(cyclohexen-1-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(cyclohexen-1-yl)-N-ethylacetamide
PubChem CID102681909
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(cyclohexen-1-yl)-N-ethylacetamide
SMILESCCN(C(=O)CN1CCCC2CNCC21)C1=CCCCC1
InChIInChI=1S/C17H29N3O/c1-2-20(15-8-4-3-5-9-15)17(21)13-19-10-6-7-14-11-18-12-16(14)19/h8,14,16,18H,2-7,9-13H2,1H3
InChIKeyZXRQXXDNIHPCNK-UHFFFAOYSA-N
XLogP1.98
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 51.98
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-(cyclohexen-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-(cyclohexen-1-yl)-N-ethylacetamide (CID 102681909) is 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(cyclohexen-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-(cyclohexen-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-(cyclohexen-1-yl)-N-ethylacetamide is CCN(C(=O)CN1CCCC2CNCC21)C1=CCCCC1.
What is the InChIKey of 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(cyclohexen-1-yl)-N-ethylacetamide?
The InChIKey is ZXRQXXDNIHPCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-2-20(15-8-4-3-5-9-15)17(21)13-19-10-6-7-14-11-18-12-16(14)19/h8,14,16,18H,2-7,9-13H2,1H3.
What are the key properties of 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(cyclohexen-1-yl)-N-ethylacetamide?
2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(cyclohexen-1-yl)-N-ethylacetamide has a molecular weight of 291.44 g/mol, XLogP of 1.98, 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-(cyclohexen-1-yl)-N-ethylacetamide is sourced from PubChem (CID 102681909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).