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

C15H27N3O2 — CID 102682749

IUPAC2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(2-methyl-4-oxopentan-3-yl)acetamide
SMILESCC(=O)C(NC(=O)CN1C[C@@H]2CCCN[C@@H]2C1)C(C)C
InChIInChI=1S/C15H27N3O2/c1-10(2)15(11(3)19)17-14(20)9-18-7-12-5-4-6-16-13(12)8-18/h10,12-13,15-16H,4-9H2,1-3H3,(H,17,20)/t12-,13+,15?/m0/s1
InChIKeyOFSSRYWRSSGYLN-IKCIUXDWSA-N
MW281.40 g/mol
LogP0.40
Rot. Bonds5

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

2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(2-methyl-4-oxopentan-3-yl)acetamide (PubChem CID 102682749) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 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-(2-methyl-4-oxopentan-3-yl)acetamide.

Molecular Properties

Compound Name2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(2-methyl-4-oxopentan-3-yl)acetamide
PubChem CID102682749
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(2-methyl-4-oxopentan-3-yl)acetamide
SMILESCC(=O)C(NC(=O)CN1C[C@@H]2CCCN[C@@H]2C1)C(C)C
InChIInChI=1S/C15H27N3O2/c1-10(2)15(11(3)19)17-14(20)9-18-7-12-5-4-6-16-13(12)8-18/h10,12-13,15-16H,4-9H2,1-3H3,(H,17,20)/t12-,13+,15?/m0/s1
InChIKeyOFSSRYWRSSGYLN-IKCIUXDWSA-N
XLogP0.40
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(2-methyl-4-oxopentan-3-yl)acetamide 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-pentan-2-ylacetamide
CID 102682853
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(1-thiophen-2-ylethyl)acetamide
CID 102683153
N-propan-2-yl-2-(4-pyrrolidin-2-ylpiperidin-1-yl)acetamide
CID 63259652
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)acetic acid
CID 102682014
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-(3,5-difluorophenyl)acetamide
CID 102681991
methyl 4-[[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]butanoate
CID 102682053
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 102683011
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-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-chlorophenyl)acetamide
CID 102683207
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 102683223

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-(2-methyl-4-oxopentan-3-yl)acetamide?
The IUPAC name of 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(2-methyl-4-oxopentan-3-yl)acetamide (CID 102682749) is 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(2-methyl-4-oxopentan-3-yl)acetamide.
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-(2-methyl-4-oxopentan-3-yl)acetamide?
The canonical SMILES for 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(2-methyl-4-oxopentan-3-yl)acetamide is CC(=O)C(NC(=O)CN1C[C@@H]2CCCN[C@@H]2C1)C(C)C.
What is the InChIKey of 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(2-methyl-4-oxopentan-3-yl)acetamide?
The InChIKey is OFSSRYWRSSGYLN-IKCIUXDWSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-10(2)15(11(3)19)17-14(20)9-18-7-12-5-4-6-16-13(12)8-18/h10,12-13,15-16H,4-9H2,1-3H3,(H,17,20)/t12-,13+,15?/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-(2-methyl-4-oxopentan-3-yl)acetamide?
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(2-methyl-4-oxopentan-3-yl)acetamide has a molecular weight of 281.40 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-(2-methyl-4-oxopentan-3-yl)acetamide is sourced from PubChem (CID 102682749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).