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

C16H26N4 — CID 106551917

IUPAC(3aS,6aS)-1-(1-cyclopentyl-4-ethylimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
SMILESCCc1cn(C2CCCC2)c(N2CC[C@H]3CNC[C@H]32)n1
InChIInChI=1S/C16H26N4/c1-2-13-11-20(14-5-3-4-6-14)16(18-13)19-8-7-12-9-17-10-15(12)19/h11-12,14-15,17H,2-10H2,1H3/t12-,15+/m0/s1
InChIKeyUXEHLXGDYRMPEA-SWLSCSKDSA-N
MW274.41 g/mol
LogP2.36
Rot. Bonds3

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

(3aS,6aS)-1-(1-cyclopentyl-4-ethylimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole (PubChem CID 106551917) has the molecular formula C16H26N4 and a molecular weight of 274.41 g/mol. Its IUPAC name is (3aS,6aS)-1-(1-cyclopentyl-4-ethylimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-1-(1-cyclopentyl-4-ethylimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
PubChem CID106551917
Molecular FormulaC16H26N4
Molecular Weight274.41 g/mol
Exact Mass274.22
IUPAC Name(3aS,6aS)-1-(1-cyclopentyl-4-ethylimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
SMILESCCc1cn(C2CCCC2)c(N2CC[C@H]3CNC[C@H]32)n1
InChIInChI=1S/C16H26N4/c1-2-13-11-20(14-5-3-4-6-14)16(18-13)19-8-7-12-9-17-10-15(12)19/h11-12,14-15,17H,2-10H2,1H3/t12-,15+/m0/s1
InChIKeyUXEHLXGDYRMPEA-SWLSCSKDSA-N
XLogP2.36
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3aS,6aS)-1-(1-cyclohexyl-4-ethylimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 106551899
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
(3aS,6aS)-1-(4-ethylsulfonylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43599267
(3aS,6aS)-1-(6-methoxy-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 63589001
(3aR)-1-(6-propan-2-yl-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 170682158

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-(1-cyclopentyl-4-ethylimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
The IUPAC name of (3aS,6aS)-1-(1-cyclopentyl-4-ethylimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole (CID 106551917) is (3aS,6aS)-1-(1-cyclopentyl-4-ethylimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole.
What is the SMILES notation for (3aS,6aS)-1-(1-cyclopentyl-4-ethylimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
The canonical SMILES for (3aS,6aS)-1-(1-cyclopentyl-4-ethylimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole is CCc1cn(C2CCCC2)c(N2CC[C@H]3CNC[C@H]32)n1.
What is the InChIKey of (3aS,6aS)-1-(1-cyclopentyl-4-ethylimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
The InChIKey is UXEHLXGDYRMPEA-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H26N4/c1-2-13-11-20(14-5-3-4-6-14)16(18-13)19-8-7-12-9-17-10-15(12)19/h11-12,14-15,17H,2-10H2,1H3/t12-,15+/m0/s1.
What are the key properties of (3aS,6aS)-1-(1-cyclopentyl-4-ethylimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
(3aS,6aS)-1-(1-cyclopentyl-4-ethylimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole has a molecular weight of 274.41 g/mol, XLogP of 2.36, 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-cyclopentyl-4-ethylimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole is sourced from PubChem (CID 106551917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).