3a,5,6,7,8,8a,9,9a-octahydro-3H-pyrrolo[2,3-g]isoquinoline

C11H16N2 — CID 56634276

IUPAC3a,5,6,7,8,8a,9,9a-octahydro-3H-pyrrolo[2,3-g]isoquinoline
SMILESC1=NC2CC3CCNCC3=CC2C1
InChIInChI=1S/C11H16N2/c1-3-12-7-10-5-9-2-4-13-11(9)6-8(1)10/h4-5,8-9,11-12H,1-3,6-7H2
InChIKeyNYOWLXDABZPPIS-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.39
Rot. Bonds

About 3a,5,6,7,8,8a,9,9a-octahydro-3H-pyrrolo[2,3-g]isoquinoline

3a,5,6,7,8,8a,9,9a-octahydro-3H-pyrrolo[2,3-g]isoquinoline (PubChem CID 56634276) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 3a,5,6,7,8,8a,9,9a-octahydro-3H-pyrrolo[2,3-g]isoquinoline.

Molecular Properties

Compound Name3a,5,6,7,8,8a,9,9a-octahydro-3H-pyrrolo[2,3-g]isoquinoline
PubChem CID56634276
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name3a,5,6,7,8,8a,9,9a-octahydro-3H-pyrrolo[2,3-g]isoquinoline
SMILESC1=NC2CC3CCNCC3=CC2C1
InChIInChI=1S/C11H16N2/c1-3-12-7-10-5-9-2-4-13-11(9)6-8(1)10/h4-5,8-9,11-12H,1-3,6-7H2
InChIKeyNYOWLXDABZPPIS-UHFFFAOYSA-N
XLogP1.39
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.39
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

2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-3,3a,4,5,6,7-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 123527109
2,3,4,4a,5,5a,8,8a-octahydro-1H-pyrrolo[3,4-g]quinoline
CID 20554697
4a,5,5a,8,9,9a-hexahydro-4H-pyrido[4,3-b]indole
CID 54273386
(4aR,9bR)-4,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole
CID 54422277
4,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole
CID 54422278
6,16-Diazatetracyclo[7.6.1.02,7.010,15]hexadeca-3,6,10,12-tetraene
CID 56994580
3-piperidin-4-yl-5,6-dihydro-1H-isoindole
CID 58690582
2,3,4,4a,5,9a-hexahydro-1H-pyrrolo[3,4-g]quinoline
CID 70438313
3a,4,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[3,4-b]quinoline
CID 70529458
2-(1,2,3,6-Tetrahydropyridin-3-yl)-2,3,4,5-tetrahydropyridine
CID 91078493
6,8-dimethyl-2,3,4,5a,6,9b-hexahydro-1H-pyrido[4,3-b]indole
CID 91352720
1,2,3,4,4a,5,6,6a-Octahydro-1,7-phenanthroline
CID 118209278

Frequently Asked Questions

What is the IUPAC name of 3a,5,6,7,8,8a,9,9a-octahydro-3H-pyrrolo[2,3-g]isoquinoline?
The IUPAC name of 3a,5,6,7,8,8a,9,9a-octahydro-3H-pyrrolo[2,3-g]isoquinoline (CID 56634276) is 3a,5,6,7,8,8a,9,9a-octahydro-3H-pyrrolo[2,3-g]isoquinoline.
What is the SMILES notation for 3a,5,6,7,8,8a,9,9a-octahydro-3H-pyrrolo[2,3-g]isoquinoline?
The canonical SMILES for 3a,5,6,7,8,8a,9,9a-octahydro-3H-pyrrolo[2,3-g]isoquinoline is C1=NC2CC3CCNCC3=CC2C1.
What is the InChIKey of 3a,5,6,7,8,8a,9,9a-octahydro-3H-pyrrolo[2,3-g]isoquinoline?
The InChIKey is NYOWLXDABZPPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-3-12-7-10-5-9-2-4-13-11(9)6-8(1)10/h4-5,8-9,11-12H,1-3,6-7H2.
What are the key properties of 3a,5,6,7,8,8a,9,9a-octahydro-3H-pyrrolo[2,3-g]isoquinoline?
3a,5,6,7,8,8a,9,9a-octahydro-3H-pyrrolo[2,3-g]isoquinoline has a molecular weight of 176.26 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,5,6,7,8,8a,9,9a-octahydro-3H-pyrrolo[2,3-g]isoquinoline is sourced from PubChem (CID 56634276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).