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

C14H25N3O — CID 102682688

IUPAC2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-cyclopropyl-N-ethylacetamide
SMILESCCN(C(=O)CN1C[C@@H]2CCCN[C@@H]2C1)C1CC1
InChIInChI=1S/C14H25N3O/c1-2-17(12-5-6-12)14(18)10-16-8-11-4-3-7-15-13(11)9-16/h11-13,15H,2-10H2,1H3/t11-,13+/m0/s1
InChIKeyPLVFLOQRBLMDDO-WCQYABFASA-N
MW251.37 g/mol
LogP0.68
Rot. Bonds4

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

2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-cyclopropyl-N-ethylacetamide (PubChem CID 102682688) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-cyclopropyl-N-ethylacetamide.

Molecular Properties

Compound Name2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-cyclopropyl-N-ethylacetamide
PubChem CID102682688
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-cyclopropyl-N-ethylacetamide
SMILESCCN(C(=O)CN1C[C@@H]2CCCN[C@@H]2C1)C1CC1
InChIInChI=1S/C14H25N3O/c1-2-17(12-5-6-12)14(18)10-16-8-11-4-3-7-15-13(11)9-16/h11-13,15H,2-10H2,1H3/t11-,13+/m0/s1
InChIKeyPLVFLOQRBLMDDO-WCQYABFASA-N
XLogP0.68
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-cyclopropyl-N-ethylacetamide with MolForge

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Related Compounds

2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-ethyl-N-methylacetamide
CID 102683256
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N,N-dimethylacetamide
CID 102682474
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N,N-dipropylacetamide
CID 102682482
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetic acid
CID 102682014
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(cyclopenten-1-yl)-N-ethylacetamide
CID 102682604
(4aS,7aS)-6-(2-methylidenebutyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683076
(4aS,7aR)-6-ethyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 124762075
tert-butyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]acetate
CID 102683054
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-pentan-2-ylacetamide
CID 102682853
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-carbamoylacetamide
CID 102683124
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 102682426
N-cyclopropyl-2-(1,4-diazepan-1-yl)-N-ethylacetamide
CID 43348717

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-cyclopropyl-N-ethylacetamide?
The IUPAC name of 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-cyclopropyl-N-ethylacetamide (CID 102682688) is 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-cyclopropyl-N-ethylacetamide.
What is the SMILES notation for 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-cyclopropyl-N-ethylacetamide?
The canonical SMILES for 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-cyclopropyl-N-ethylacetamide is CCN(C(=O)CN1C[C@@H]2CCCN[C@@H]2C1)C1CC1.
What is the InChIKey of 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-cyclopropyl-N-ethylacetamide?
The InChIKey is PLVFLOQRBLMDDO-WCQYABFASA-N. The full InChI is InChI=1S/C14H25N3O/c1-2-17(12-5-6-12)14(18)10-16-8-11-4-3-7-15-13(11)9-16/h11-13,15H,2-10H2,1H3/t11-,13+/m0/s1.
What are the key properties of 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-cyclopropyl-N-ethylacetamide?
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-cyclopropyl-N-ethylacetamide has a molecular weight of 251.37 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-cyclopropyl-N-ethylacetamide is sourced from PubChem (CID 102682688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).