4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethynyl]-N,N-dimethylaniline

C17H23N3 — CID 156596008

IUPAC4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethynyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C#CC2CC3CCNCC3N2)cc1
InChIInChI=1S/C17H23N3/c1-20(2)16-7-4-13(5-8-16)3-6-15-11-14-9-10-18-12-17(14)19-15/h4-5,7-8,14-15,17-19H,9-12H2,1-2H3
InChIKeyYSOBYXJILRVMDV-UHFFFAOYSA-N
MW269.39 g/mol
LogP1.44
Rot. Bonds1

About 4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethynyl]-N,N-dimethylaniline

4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethynyl]-N,N-dimethylaniline (PubChem CID 156596008) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethynyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethynyl]-N,N-dimethylaniline
PubChem CID156596008
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethynyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C#CC2CC3CCNCC3N2)cc1
InChIInChI=1S/C17H23N3/c1-20(2)16-7-4-13(5-8-16)3-6-15-11-14-9-10-18-12-17(14)19-15/h4-5,7-8,14-15,17-19H,9-12H2,1-2H3
InChIKeyYSOBYXJILRVMDV-UHFFFAOYSA-N
XLogP1.44
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethynyl]-N,N-dimethylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethynyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethynyl]-N,N-dimethylaniline (CID 156596008) is 4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethynyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethynyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethynyl]-N,N-dimethylaniline is CN(C)c1ccc(C#CC2CC3CCNCC3N2)cc1.
What is the InChIKey of 4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethynyl]-N,N-dimethylaniline?
The InChIKey is YSOBYXJILRVMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3/c1-20(2)16-7-4-13(5-8-16)3-6-15-11-14-9-10-18-12-17(14)19-15/h4-5,7-8,14-15,17-19H,9-12H2,1-2H3.
What are the key properties of 4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethynyl]-N,N-dimethylaniline?
4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethynyl]-N,N-dimethylaniline has a molecular weight of 269.39 g/mol, XLogP of 1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethynyl]-N,N-dimethylaniline is sourced from PubChem (CID 156596008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).