(5aS,8aR)-5-propyl-4,4a,5,5a,6,7,8,8a-octahydro-3H-pyrrolo[3,4-g]quinoline

C14H22N2 — CID 56977788

IUPAC(5aS,8aR)-5-propyl-4,4a,5,5a,6,7,8,8a-octahydro-3H-pyrrolo[3,4-g]quinoline
SMILESCCCC1C2CCC=NC2=C[C@@H]2CNC[C@@H]12
InChIInChI=1S/C14H22N2/c1-2-4-11-12-5-3-6-16-14(12)7-10-8-15-9-13(10)11/h6-7,10-13,15H,2-5,8-9H2,1H3/t10-,11?,12?,13-/m1/s1
InChIKeyVRWCMCOHJGXDSO-IKWCTNDRSA-N
MW218.34 g/mol
LogP2.62
Rot. Bonds2

About (5aS,8aR)-5-propyl-4,4a,5,5a,6,7,8,8a-octahydro-3H-pyrrolo[3,4-g]quinoline

(5aS,8aR)-5-propyl-4,4a,5,5a,6,7,8,8a-octahydro-3H-pyrrolo[3,4-g]quinoline (PubChem CID 56977788) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is (5aS,8aR)-5-propyl-4,4a,5,5a,6,7,8,8a-octahydro-3H-pyrrolo[3,4-g]quinoline.

Molecular Properties

Compound Name(5aS,8aR)-5-propyl-4,4a,5,5a,6,7,8,8a-octahydro-3H-pyrrolo[3,4-g]quinoline
PubChem CID56977788
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name(5aS,8aR)-5-propyl-4,4a,5,5a,6,7,8,8a-octahydro-3H-pyrrolo[3,4-g]quinoline
SMILESCCCC1C2CCC=NC2=C[C@@H]2CNC[C@@H]12
InChIInChI=1S/C14H22N2/c1-2-4-11-12-5-3-6-16-14(12)7-10-8-15-9-13(10)11/h6-7,10-13,15H,2-5,8-9H2,1H3/t10-,11?,12?,13-/m1/s1
InChIKeyVRWCMCOHJGXDSO-IKWCTNDRSA-N
XLogP2.62
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5aS,8aR)-5-propyl-4,4a,5,5a,6,7,8,8a-octahydro-3H-pyrrolo[3,4-g]quinoline with MolForge

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Related Compounds

2-[1-(3,4-dihydropyridin-6-yl)ethyl]-3-fluoro-N-methylhexan-1-amine
CID 167006267
Hexahydro-1h-pyrrolo[2,3-g]isoquinoline
CID 167713504
5,5a,8,9,9a,9b-hexahydro-4aH-pyrido[4,3-b]indole
CID 18788968
15-Methyl-2,8-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-3,5(12),7-triene
CID 19879776
2,3,4,4a,5,5a,8,8a-octahydro-1H-pyrrolo[3,4-g]quinoline
CID 20554697
5,5a,5b,6,7,9a,10,10a-Octahydroazepino[3,4-b]indole
CID 23072053
(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
1,5a,6,6a,9,10,10a,10b-Octahydroazepino[4,5-b]indole
CID 54533107
4,4a,5,5a,6,7,8,8a-octahydro-3H-pyrrolo[3,4-g]quinoline
CID 57288185
5,5a,6,6a,9,10,10a,10b-Octahydroazepino[4,3-b]indole
CID 66873477
4b,5,6,8a,9,9a-hexahydro-4aH-pyrido[3,4-b]indole
CID 67697438

Frequently Asked Questions

What is the IUPAC name of (5aS,8aR)-5-propyl-4,4a,5,5a,6,7,8,8a-octahydro-3H-pyrrolo[3,4-g]quinoline?
The IUPAC name of (5aS,8aR)-5-propyl-4,4a,5,5a,6,7,8,8a-octahydro-3H-pyrrolo[3,4-g]quinoline (CID 56977788) is (5aS,8aR)-5-propyl-4,4a,5,5a,6,7,8,8a-octahydro-3H-pyrrolo[3,4-g]quinoline.
What is the SMILES notation for (5aS,8aR)-5-propyl-4,4a,5,5a,6,7,8,8a-octahydro-3H-pyrrolo[3,4-g]quinoline?
The canonical SMILES for (5aS,8aR)-5-propyl-4,4a,5,5a,6,7,8,8a-octahydro-3H-pyrrolo[3,4-g]quinoline is CCCC1C2CCC=NC2=C[C@@H]2CNC[C@@H]12.
What is the InChIKey of (5aS,8aR)-5-propyl-4,4a,5,5a,6,7,8,8a-octahydro-3H-pyrrolo[3,4-g]quinoline?
The InChIKey is VRWCMCOHJGXDSO-IKWCTNDRSA-N. The full InChI is InChI=1S/C14H22N2/c1-2-4-11-12-5-3-6-16-14(12)7-10-8-15-9-13(10)11/h6-7,10-13,15H,2-5,8-9H2,1H3/t10-,11?,12?,13-/m1/s1.
What are the key properties of (5aS,8aR)-5-propyl-4,4a,5,5a,6,7,8,8a-octahydro-3H-pyrrolo[3,4-g]quinoline?
(5aS,8aR)-5-propyl-4,4a,5,5a,6,7,8,8a-octahydro-3H-pyrrolo[3,4-g]quinoline has a molecular weight of 218.34 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aR)-5-propyl-4,4a,5,5a,6,7,8,8a-octahydro-3H-pyrrolo[3,4-g]quinoline is sourced from PubChem (CID 56977788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).