(3aS,6aS)-1-(1-cyclohexyl-4-ethylimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

C17H28N4 — CID 106551899

IUPAC(3aS,6aS)-1-(1-cyclohexyl-4-ethylimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCCc1cn(C2CCCCC2)c(N2CC[C@H]3CNC[C@H]32)n1
InChIInChI=1S/C17H28N4/c1-2-14-12-21(15-6-4-3-5-7-15)17(19-14)20-9-8-13-10-18-11-16(13)20/h12-13,15-16,18H,2-11H2,1H3/t13-,16+/m0/s1
InChIKeyHKJNRLSNIPBQGO-XJKSGUPXSA-N
MW288.44 g/mol
LogP2.75
Rot. Bonds3

About (3aS,6aS)-1-(1-cyclohexyl-4-ethylimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

(3aS,6aS)-1-(1-cyclohexyl-4-ethylimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 106551899) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is (3aS,6aS)-1-(1-cyclohexyl-4-ethylimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-1-(1-cyclohexyl-4-ethylimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID106551899
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name(3aS,6aS)-1-(1-cyclohexyl-4-ethylimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCCc1cn(C2CCCCC2)c(N2CC[C@H]3CNC[C@H]32)n1
InChIInChI=1S/C17H28N4/c1-2-14-12-21(15-6-4-3-5-7-15)17(19-14)20-9-8-13-10-18-11-16(13)20/h12-13,15-16,18H,2-11H2,1H3/t13-,16+/m0/s1
InChIKeyHKJNRLSNIPBQGO-XJKSGUPXSA-N
XLogP2.75
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-1-(1-cyclohexyl-4-ethylimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole with MolForge

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Related Compounds

(3aS,6aS)-1-(1-cyclopentyl-4-ethylimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
CID 106551917
1-(1-cyclopentyl-4-ethylimidazol-2-yl)piperazine
CID 106552037
6-(1-cyclopentyl-4-ethylimidazol-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 106553781
2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-4-ethyl-1,3-thiazole
CID 103198203
[1-(1-cyclopropyl-4-ethylimidazol-2-yl)piperidin-2-yl]methanamine
CID 106552245
(3aS,6aS)-1-[1-(2-methoxyethyl)-4-methylimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 106551915
(3aS,6aS)-1-(6-methyl-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 61142838
(3aS,6aS)-1-(4-ethoxypyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 113357064
(3aR,6aR)-1-cyclopentyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
CID 131031737
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(cyclohexylmethyl)-3-methyl-1-(3-methylbutyl)purine-2,6-dione
CID 66953738
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 66954015
N'-(1-cyclohexyl-4-ethylimidazol-2-yl)-N'-methylpropane-1,3-diamine
CID 106553612

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-(1-cyclohexyl-4-ethylimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-1-(1-cyclohexyl-4-ethylimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 106551899) is (3aS,6aS)-1-(1-cyclohexyl-4-ethylimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-1-(1-cyclohexyl-4-ethylimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-1-(1-cyclohexyl-4-ethylimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is CCc1cn(C2CCCCC2)c(N2CC[C@H]3CNC[C@H]32)n1.
What is the InChIKey of (3aS,6aS)-1-(1-cyclohexyl-4-ethylimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is HKJNRLSNIPBQGO-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H28N4/c1-2-14-12-21(15-6-4-3-5-7-15)17(19-14)20-9-8-13-10-18-11-16(13)20/h12-13,15-16,18H,2-11H2,1H3/t13-,16+/m0/s1.
What are the key properties of (3aS,6aS)-1-(1-cyclohexyl-4-ethylimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-1-(1-cyclohexyl-4-ethylimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 288.44 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-(1-cyclohexyl-4-ethylimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 106551899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).