3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-a]imidazole-7-carbonitrile

C12H18N4 — CID 176569336

IUPAC3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-a]imidazole-7-carbonitrile
SMILESN#CC1CCN2C(C3=CCCNC3)CNC12
InChIInChI=1S/C12H18N4/c13-6-9-3-5-16-11(8-15-12(9)16)10-2-1-4-14-7-10/h2,9,11-12,14-15H,1,3-5,7-8H2
InChIKeyPYNFLRXWFQVSKT-UHFFFAOYSA-N
MW218.30 g/mol
LogP0.05
Rot. Bonds1

About 3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-a]imidazole-7-carbonitrile

3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-a]imidazole-7-carbonitrile (PubChem CID 176569336) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-a]imidazole-7-carbonitrile.

Molecular Properties

Compound Name3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-a]imidazole-7-carbonitrile
PubChem CID176569336
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC Name3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-a]imidazole-7-carbonitrile
SMILESN#CC1CCN2C(C3=CCCNC3)CNC12
InChIInChI=1S/C12H18N4/c13-6-9-3-5-16-11(8-15-12(9)16)10-2-1-4-14-7-10/h2,9,11-12,14-15H,1,3-5,7-8H2
InChIKeyPYNFLRXWFQVSKT-UHFFFAOYSA-N
XLogP0.05
TPSA51.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
CID 176569251
1-methyl-2,3,5,6,7,7a-hexahydropyrrolo[3,4-b]pyridine;dihydrochloride
CID 19047597
(7aR)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine;dihydrochloride
CID 70230192
3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,4-tetrahydropyrrolo[3,2-b]pyrrole-6-carbonitrile
CID 176569213
7-chloro-6-fluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
CID 176569792
1,2,3,4,4a,5-hexahydroisoquinoline-7-carbonitrile
CID 153411022
1,2,3,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 66924633
5-methyl-1,2,3,4,4a,5,6,7-octahydroisoquinoline
CID 175802551
5-ethynyl-1,2,3,6-tetrahydropyridine
CID 130534917
2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine
CID 19069759
1,2,3,6-tetrahydropyridine-5-carboxylic acid
CID 3532
1-(1-methyl-2-oxopyrrolidin-3-yl)piperazine-2-carbonitrile
CID 79086104

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-a]imidazole-7-carbonitrile?
The IUPAC name of 3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-a]imidazole-7-carbonitrile (CID 176569336) is 3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-a]imidazole-7-carbonitrile.
What is the SMILES notation for 3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-a]imidazole-7-carbonitrile?
The canonical SMILES for 3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-a]imidazole-7-carbonitrile is N#CC1CCN2C(C3=CCCNC3)CNC12.
What is the InChIKey of 3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-a]imidazole-7-carbonitrile?
The InChIKey is PYNFLRXWFQVSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4/c13-6-9-3-5-16-11(8-15-12(9)16)10-2-1-4-14-7-10/h2,9,11-12,14-15H,1,3-5,7-8H2.
What are the key properties of 3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-a]imidazole-7-carbonitrile?
3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-a]imidazole-7-carbonitrile has a molecular weight of 218.30 g/mol, XLogP of 0.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-a]imidazole-7-carbonitrile is sourced from PubChem (CID 176569336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).