(3aR,6aS)-5-[(3-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

C13H20ClN3 — CID 120660794

IUPAC(3aR,6aS)-5-[(3-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCc1cccnc1CN1C[C@H]2CNC[C@H]2C1.Cl
InChIInChI=1S/C13H19N3.ClH/c1-10-3-2-4-15-13(10)9-16-7-11-5-14-6-12(11)8-16;/h2-4,11-12,14H,5-9H2,1H3;1H/t11-,12+;
InChIKeyQTXQZTQPFDWORK-IWKKHLOMSA-N
MW253.78 g/mol
LogP1.46
Rot. Bonds2

About (3aR,6aS)-5-[(3-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

(3aR,6aS)-5-[(3-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 120660794) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is (3aR,6aS)-5-[(3-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aR,6aS)-5-[(3-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID120660794
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name(3aR,6aS)-5-[(3-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCc1cccnc1CN1C[C@H]2CNC[C@H]2C1.Cl
InChIInChI=1S/C13H19N3.ClH/c1-10-3-2-4-15-13(10)9-16-7-11-5-14-6-12(11)8-16;/h2-4,11-12,14H,5-9H2,1H3;1H/t11-,12+;
InChIKeyQTXQZTQPFDWORK-IWKKHLOMSA-N
XLogP1.46
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,6aS)-5-[(3-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

2-[(3-fluoroazetidin-1-yl)methyl]-3-methylpyridine
CID 130684002
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-methyl-2-pyridinyl)ethanone
CID 107148490
1-[(3-methyl-2-pyridinyl)methyl]-1,5-diazocane
CID 63306542
(3aS,6aR)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 96640188
3-[(3-methyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 112651020
2-[(3-methyl-2-pyridinyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 112651272
5-(pyridazin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 171779799
3-ethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane
CID 64950792
2-[[4-(chloromethyl)piperidin-1-yl]methyl]-3-methylpyridine
CID 112651337
(3R,4R)-1-[(3-methyl-2-pyridinyl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 133128090
2-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]ethanol
CID 112550205
cyclopropyl-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methanone
CID 171326322

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(3-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (3aR,6aS)-5-[(3-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (CID 120660794) is (3aR,6aS)-5-[(3-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for (3aR,6aS)-5-[(3-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3aR,6aS)-5-[(3-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is Cc1cccnc1CN1C[C@H]2CNC[C@H]2C1.Cl.
What is the InChIKey of (3aR,6aS)-5-[(3-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is QTXQZTQPFDWORK-IWKKHLOMSA-N. The full InChI is InChI=1S/C13H19N3.ClH/c1-10-3-2-4-15-13(10)9-16-7-11-5-14-6-12(11)8-16;/h2-4,11-12,14H,5-9H2,1H3;1H/t11-,12+;.
What are the key properties of (3aR,6aS)-5-[(3-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
(3aR,6aS)-5-[(3-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 253.78 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(3-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 120660794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).