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

C12H22N2 — CID 102683076

IUPAC(4aS,7aS)-6-(2-methylidenebutyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESC=C(CC)CN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C12H22N2/c1-3-10(2)7-14-8-11-5-4-6-13-12(11)9-14/h11-13H,2-9H2,1H3/t11-,12+/m0/s1
InChIKeyAWNXASHLCDWNHL-NWDGAFQWSA-N
MW194.32 g/mol
LogP1.64
Rot. Bonds3

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

(4aS,7aS)-6-(2-methylidenebutyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102683076) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is (4aS,7aS)-6-(2-methylidenebutyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-(2-methylidenebutyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102683076
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name(4aS,7aS)-6-(2-methylidenebutyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESC=C(CC)CN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C12H22N2/c1-3-10(2)7-14-8-11-5-4-6-13-12(11)9-14/h11-13H,2-9H2,1H3/t11-,12+/m0/s1
InChIKeyAWNXASHLCDWNHL-NWDGAFQWSA-N
XLogP1.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylidenebutyl)-3-pyrrolidin-2-ylpiperidine
CID 66046701
(4aS,7aR)-6-ethyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 124762075
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetic acid
CID 102682014
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]butan-2-ol
CID 102682678
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N,N-dimethylacetamide
CID 102682474
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-ethyl-N-methylacetamide
CID 102683256
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-cyclopropyl-N-ethylacetamide
CID 102682688
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N,N-dipropylacetamide
CID 102682482
(4aS,7aS)-6-(2-methylbutyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102670935
3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-ol
CID 102683276
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-pentan-2-ylacetamide
CID 102682853
tert-butyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]acetate
CID 102683054

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(2-methylidenebutyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-(2-methylidenebutyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102683076) is (4aS,7aS)-6-(2-methylidenebutyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-(2-methylidenebutyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-(2-methylidenebutyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is C=C(CC)CN1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-6-(2-methylidenebutyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is AWNXASHLCDWNHL-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H22N2/c1-3-10(2)7-14-8-11-5-4-6-13-12(11)9-14/h11-13H,2-9H2,1H3/t11-,12+/m0/s1.
What are the key properties of (4aS,7aS)-6-(2-methylidenebutyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-(2-methylidenebutyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 194.32 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(2-methylidenebutyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102683076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).