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

C13H22N4O — CID 106551915

IUPAC(3aS,6aS)-1-[1-(2-methoxyethyl)-4-methylimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCOCCn1cc(C)nc1N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C13H22N4O/c1-10-9-16(5-6-18-2)13(15-10)17-4-3-11-7-14-8-12(11)17/h9,11-12,14H,3-8H2,1-2H3/t11-,12+/m0/s1
InChIKeyURJAERDSFSZLGU-NWDGAFQWSA-N
MW250.35 g/mol
LogP0.64
Rot. Bonds4

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

(3aS,6aS)-1-[1-(2-methoxyethyl)-4-methylimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 106551915) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is (3aS,6aS)-1-[1-(2-methoxyethyl)-4-methylimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-1-[1-(2-methoxyethyl)-4-methylimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID106551915
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name(3aS,6aS)-1-[1-(2-methoxyethyl)-4-methylimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCOCCn1cc(C)nc1N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C13H22N4O/c1-10-9-16(5-6-18-2)13(15-10)17-4-3-11-7-14-8-12(11)17/h9,11-12,14H,3-8H2,1-2H3/t11-,12+/m0/s1
InChIKeyURJAERDSFSZLGU-NWDGAFQWSA-N
XLogP0.64
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-1-[1-(2-methoxyethyl)-4-methylimidazol-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-(6-methyl-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 61142838
[1-[1-(3-methoxypropyl)-4-methylimidazol-2-yl]piperidin-2-yl]methanamine
CID 106552257
(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-(2-methoxyethyl)-4-methylimidazol-2-yl]-4-methylpyrrolidin-3-amine
CID 106554015
1-(2-methoxyethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681300
(3aS,6aS)-1-(1-cyclohexyl-4-ethylimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 106551899
(3aS,6aS)-1-(6-methoxy-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 63589001
1-[1-(3-methoxypropyl)-4-methylimidazol-2-yl]pyrrolidin-3-amine
CID 106552448
N-cyclopentyl-1-(2-methoxyethyl)-4-methylimidazol-2-amine
CID 106554862
(3aR,6aR)-1-(3-methyltriazol-4-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 131182459
N-ethyl-1-(2-methoxyethyl)-4-methyl-N-(piperidin-4-ylmethyl)imidazol-2-amine
CID 106553080
(3aS,6aS)-1-(4-ethoxypyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 113357064

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-[1-(2-methoxyethyl)-4-methylimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (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) is (3aS,6aS)-1-[1-(2-methoxyethyl)-4-methylimidazol-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-(2-methoxyethyl)-4-methylimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-1-[1-(2-methoxyethyl)-4-methylimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is COCCn1cc(C)nc1N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of (3aS,6aS)-1-[1-(2-methoxyethyl)-4-methylimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is URJAERDSFSZLGU-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H22N4O/c1-10-9-16(5-6-18-2)13(15-10)17-4-3-11-7-14-8-12(11)17/h9,11-12,14H,3-8H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of (3aS,6aS)-1-[1-(2-methoxyethyl)-4-methylimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-1-[1-(2-methoxyethyl)-4-methylimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 250.35 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-[1-(2-methoxyethyl)-4-methylimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 106551915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).