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

C9H16N2 — CID 59956570

IUPAC(7aS)-4,6-dimethyl-1,2,3,5,7,7a-hexahydropyrrolo[3,4-b]pyridine
SMILESCC1=C2CN(C)C[C@H]2NCC1
InChIInChI=1S/C9H16N2/c1-7-3-4-10-9-6-11(2)5-8(7)9/h9-10H,3-6H2,1-2H3/t9-/m1/s1
InChIKeyZYYRKOJXRZTDGS-SECBINFHSA-N
MW152.24 g/mol
LogP0.61
Rot. Bonds

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

(7aS)-4,6-dimethyl-1,2,3,5,7,7a-hexahydropyrrolo[3,4-b]pyridine (PubChem CID 59956570) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is (7aS)-4,6-dimethyl-1,2,3,5,7,7a-hexahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(7aS)-4,6-dimethyl-1,2,3,5,7,7a-hexahydropyrrolo[3,4-b]pyridine
PubChem CID59956570
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name(7aS)-4,6-dimethyl-1,2,3,5,7,7a-hexahydropyrrolo[3,4-b]pyridine
SMILESCC1=C2CN(C)C[C@H]2NCC1
InChIInChI=1S/C9H16N2/c1-7-3-4-10-9-6-11(2)5-8(7)9/h9-10H,3-6H2,1-2H3/t9-/m1/s1
InChIKeyZYYRKOJXRZTDGS-SECBINFHSA-N
XLogP0.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7aS)-4,6-dimethyl-1,2,3,5,7,7a-hexahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (7aS)-4,6-dimethyl-1,2,3,5,7,7a-hexahydropyrrolo[3,4-b]pyridine (CID 59956570) is (7aS)-4,6-dimethyl-1,2,3,5,7,7a-hexahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (7aS)-4,6-dimethyl-1,2,3,5,7,7a-hexahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (7aS)-4,6-dimethyl-1,2,3,5,7,7a-hexahydropyrrolo[3,4-b]pyridine is CC1=C2CN(C)C[C@H]2NCC1.
What is the InChIKey of (7aS)-4,6-dimethyl-1,2,3,5,7,7a-hexahydropyrrolo[3,4-b]pyridine?
The InChIKey is ZYYRKOJXRZTDGS-SECBINFHSA-N. The full InChI is InChI=1S/C9H16N2/c1-7-3-4-10-9-6-11(2)5-8(7)9/h9-10H,3-6H2,1-2H3/t9-/m1/s1.
What are the key properties of (7aS)-4,6-dimethyl-1,2,3,5,7,7a-hexahydropyrrolo[3,4-b]pyridine?
(7aS)-4,6-dimethyl-1,2,3,5,7,7a-hexahydropyrrolo[3,4-b]pyridine has a molecular weight of 152.24 g/mol, XLogP of 0.61, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-4,6-dimethyl-1,2,3,5,7,7a-hexahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 59956570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).