(3aR,7aS)-5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine;dihydrochloride

C8H18Cl2N2 — CID 122163497

IUPAC(3aR,7aS)-5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine;dihydrochloride
SMILESCN1CC[C@@H]2CNC[C@@H]2C1.Cl.Cl
InChIInChI=1S/C8H16N2.2ClH/c1-10-3-2-7-4-9-5-8(7)6-10;;/h7-9H,2-6H2,1H3;2*1H/t7-,8-;;/m1../s1
InChIKeyXVKMGZXKEKSORE-RHJRFJOKSA-N
MW213.15 g/mol
LogP1.00
Rot. Bonds

About (3aR,7aS)-5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine;dihydrochloride

(3aR,7aS)-5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine;dihydrochloride (PubChem CID 122163497) has the molecular formula C8H18Cl2N2 and a molecular weight of 213.15 g/mol. Its IUPAC name is (3aR,7aS)-5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine;dihydrochloride.

Molecular Properties

Compound Name(3aR,7aS)-5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine;dihydrochloride
PubChem CID122163497
Molecular FormulaC8H18Cl2N2
Molecular Weight213.15 g/mol
Exact Mass212.08
IUPAC Name(3aR,7aS)-5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine;dihydrochloride
SMILESCN1CC[C@@H]2CNC[C@@H]2C1.Cl.Cl
InChIInChI=1S/C8H16N2.2ClH/c1-10-3-2-7-4-9-5-8(7)6-10;;/h7-9H,2-6H2,1H3;2*1H/t7-,8-;;/m1../s1
InChIKeyXVKMGZXKEKSORE-RHJRFJOKSA-N
XLogP1.00
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine;dihydrochloride?
The IUPAC name of (3aR,7aS)-5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine;dihydrochloride (CID 122163497) is (3aR,7aS)-5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine;dihydrochloride.
What is the SMILES notation for (3aR,7aS)-5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine;dihydrochloride?
The canonical SMILES for (3aR,7aS)-5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine;dihydrochloride is CN1CC[C@@H]2CNC[C@@H]2C1.Cl.Cl.
What is the InChIKey of (3aR,7aS)-5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine;dihydrochloride?
The InChIKey is XVKMGZXKEKSORE-RHJRFJOKSA-N. The full InChI is InChI=1S/C8H16N2.2ClH/c1-10-3-2-7-4-9-5-8(7)6-10;;/h7-9H,2-6H2,1H3;2*1H/t7-,8-;;/m1../s1.
What are the key properties of (3aR,7aS)-5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine;dihydrochloride?
(3aR,7aS)-5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine;dihydrochloride has a molecular weight of 213.15 g/mol, XLogP of 1.00, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine;dihydrochloride is sourced from PubChem (CID 122163497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).