(3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine

C8H16N2 — CID 92845000

IUPAC(3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine
SMILESCN1CC[C@@H]2NCCC[C@@H]21
InChIInChI=1S/C8H16N2/c1-10-6-4-7-8(10)3-2-5-9-7/h7-9H,2-6H2,1H3/t7-,8-/m0/s1
InChIKeyGESUDRQFGPKYSI-YUMQZZPRSA-N
MW140.23 g/mol
LogP0.44
Rot. Bonds

About (3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine

(3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine (PubChem CID 92845000) has the molecular formula C8H16N2 and a molecular weight of 140.23 g/mol. Its IUPAC name is (3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name(3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine
PubChem CID92845000
Molecular FormulaC8H16N2
Molecular Weight140.23 g/mol
Exact Mass140.13
IUPAC Name(3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine
SMILESCN1CC[C@@H]2NCCC[C@@H]21
InChIInChI=1S/C8H16N2/c1-10-6-4-7-8(10)3-2-5-9-7/h7-9H,2-6H2,1H3/t7-,8-/m0/s1
InChIKeyGESUDRQFGPKYSI-YUMQZZPRSA-N
XLogP0.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine?
The IUPAC name of (3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine (CID 92845000) is (3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine.
What is the SMILES notation for (3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine?
The canonical SMILES for (3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine is CN1CC[C@@H]2NCCC[C@@H]21.
What is the InChIKey of (3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine?
The InChIKey is GESUDRQFGPKYSI-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H16N2/c1-10-6-4-7-8(10)3-2-5-9-7/h7-9H,2-6H2,1H3/t7-,8-/m0/s1.
What are the key properties of (3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine?
(3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine has a molecular weight of 140.23 g/mol, XLogP of 0.44, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine is sourced from PubChem (CID 92845000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).