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

C10H18N2 — CID 102682841

IUPAC(4aS,7aS)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESC=CCN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C10H18N2/c1-2-6-12-7-9-4-3-5-11-10(9)8-12/h2,9-11H,1,3-8H2/t9-,10+/m0/s1
InChIKeyIBNAQQQJBQISRO-VHSXEESVSA-N
MW166.27 g/mol
LogP0.86
Rot. Bonds2

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

(4aS,7aS)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102682841) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is (4aS,7aS)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102682841
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC Name(4aS,7aS)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESC=CCN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C10H18N2/c1-2-6-12-7-9-4-3-5-11-10(9)8-12/h2,9-11H,1,3-8H2/t9-,10+/m0/s1
InChIKeyIBNAQQQJBQISRO-VHSXEESVSA-N
XLogP0.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 50.86
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

(4aS,7aR)-6-ethyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 124762075
5-prop-2-enyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
CID 131065642
6-(cyclopropylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678700
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetic acid
CID 102682014
(4aS,7aS)-6-(2-methylidenebutyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683076
(3aS,6aS)-5-prop-2-enyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazole
CID 133143470
(4aS,7aS)-6-(1H-pyrrol-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887091
(4aS,7aS)-6-(2-methylbutyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102670935
6-(2-ethylsulfonylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682496
3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-ol
CID 102683276
(4aS,7aS)-6-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682676
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N,N-dimethylacetamide
CID 102682474

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102682841) is (4aS,7aS)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is C=CCN1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is IBNAQQQJBQISRO-VHSXEESVSA-N. The full InChI is InChI=1S/C10H18N2/c1-2-6-12-7-9-4-3-5-11-10(9)8-12/h2,9-11H,1,3-8H2/t9-,10+/m0/s1.
What are the key properties of (4aS,7aS)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 166.27 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102682841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).