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

C15H23N3OS — CID 102683153

IUPAC2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(1-thiophen-2-ylethyl)acetamide
SMILESCC(NC(=O)CN1C[C@@H]2CCCN[C@@H]2C1)c1cccs1
InChIInChI=1S/C15H23N3OS/c1-11(14-5-3-7-20-14)17-15(19)10-18-8-12-4-2-6-16-13(12)9-18/h3,5,7,11-13,16H,2,4,6,8-10H2,1H3,(H,17,19)/t11?,12-,13+/m0/s1
InChIKeyACAZMUOVVITALX-LWNNLKQOSA-N
MW293.44 g/mol
LogP1.61
Rot. Bonds4

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

2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(1-thiophen-2-ylethyl)acetamide (PubChem CID 102683153) has the molecular formula C15H23N3OS and a molecular weight of 293.44 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-(1-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(1-thiophen-2-ylethyl)acetamide
PubChem CID102683153
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(1-thiophen-2-ylethyl)acetamide
SMILESCC(NC(=O)CN1C[C@@H]2CCCN[C@@H]2C1)c1cccs1
InChIInChI=1S/C15H23N3OS/c1-11(14-5-3-7-20-14)17-15(19)10-18-8-12-4-2-6-16-13(12)9-18/h3,5,7,11-13,16H,2,4,6,8-10H2,1H3,(H,17,19)/t11?,12-,13+/m0/s1
InChIKeyACAZMUOVVITALX-LWNNLKQOSA-N
XLogP1.61
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 51.61
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-(1-thiophen-2-ylethyl)acetamide with MolForge

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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-(1-thiophen-2-ylethyl)acetamide?
The IUPAC name of 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) is 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(1-thiophen-2-ylethyl)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-(1-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(1-thiophen-2-ylethyl)acetamide is CC(NC(=O)CN1C[C@@H]2CCCN[C@@H]2C1)c1cccs1.
What is the InChIKey of 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(1-thiophen-2-ylethyl)acetamide?
The InChIKey is ACAZMUOVVITALX-LWNNLKQOSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-11(14-5-3-7-20-14)17-15(19)10-18-8-12-4-2-6-16-13(12)9-18/h3,5,7,11-13,16H,2,4,6,8-10H2,1H3,(H,17,19)/t11?,12-,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-(1-thiophen-2-ylethyl)acetamide?
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(1-thiophen-2-ylethyl)acetamide has a molecular weight of 293.44 g/mol, XLogP of 1.61, 4 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-(1-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 102683153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).