(3aS,6aS)-5-(2-pyridin-4-ylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole

C13H19N3 — CID 64850452

IUPAC(3aS,6aS)-5-(2-pyridin-4-ylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
SMILESc1cc(CCN2C[C@@H]3CCN[C@@H]3C2)ccn1
InChIInChI=1S/C13H19N3/c1-5-14-6-2-11(1)4-8-16-9-12-3-7-15-13(12)10-16/h1-2,5-6,12-13,15H,3-4,7-10H2/t12-,13+/m0/s1
InChIKeyHMONKHMLEWUJKM-QWHCGFSZSA-N
MW217.32 g/mol
LogP0.92
Rot. Bonds3

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

(3aS,6aS)-5-(2-pyridin-4-ylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole (PubChem CID 64850452) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is (3aS,6aS)-5-(2-pyridin-4-ylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-5-(2-pyridin-4-ylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
PubChem CID64850452
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name(3aS,6aS)-5-(2-pyridin-4-ylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
SMILESc1cc(CCN2C[C@@H]3CCN[C@@H]3C2)ccn1
InChIInChI=1S/C13H19N3/c1-5-14-6-2-11(1)4-8-16-9-12-3-7-15-13(12)10-16/h1-2,5-6,12-13,15H,3-4,7-10H2/t12-,13+/m0/s1
InChIKeyHMONKHMLEWUJKM-QWHCGFSZSA-N
XLogP0.92
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(4aS,7aS)-6-(2-phenylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 104870048
(3aS,7aS)-6-(2-phenylethyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine
CID 11842673
(3aS,6aS)-5-butyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 64850440
(3aS)-5-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 166655921
1-(2-pyridin-4-ylethyl)piperidin-4-ol
CID 60648084
(3aS,6aS)-5-pentyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 64851796
[1-(2-pyridin-4-ylethyl)pyrrolidin-3-yl]methanamine
CID 60904509
1-(2-pyridin-4-ylethyl)azetidine-3-carboxamide;hydrochloride
CID 174984576
6-[(4-methyl-3-pyridinyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678287
3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane
CID 64940736
(4aS,7aS)-6-(1H-pyrrol-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887091
(3aS,6aS)-5-(3-ethylsulfonylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 65096945

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(2-pyridin-4-ylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-5-(2-pyridin-4-ylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole (CID 64850452) is (3aS,6aS)-5-(2-pyridin-4-ylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-5-(2-pyridin-4-ylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-5-(2-pyridin-4-ylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole is c1cc(CCN2C[C@@H]3CCN[C@@H]3C2)ccn1.
What is the InChIKey of (3aS,6aS)-5-(2-pyridin-4-ylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The InChIKey is HMONKHMLEWUJKM-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H19N3/c1-5-14-6-2-11(1)4-8-16-9-12-3-7-15-13(12)10-16/h1-2,5-6,12-13,15H,3-4,7-10H2/t12-,13+/m0/s1.
What are the key properties of (3aS,6aS)-5-(2-pyridin-4-ylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-5-(2-pyridin-4-ylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole has a molecular weight of 217.32 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(2-pyridin-4-ylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 64850452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).