(3R,5S,9aS)-5-methyl-3-nonyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine

C19H37N — CID 101108976

IUPAC(3R,5S,9aS)-5-methyl-3-nonyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine
SMILESCCCCCCCCC[C@@H]1CC[C@@H]2CCCC[C@H](C)N12
InChIInChI=1S/C19H37N/c1-3-4-5-6-7-8-9-13-18-15-16-19-14-11-10-12-17(2)20(18)19/h17-19H,3-16H2,1-2H3/t17-,18+,19-/m0/s1
InChIKeyDQLBFLCLHKVGLT-OTWHNJEPSA-N
MW279.51 g/mol
LogP5.92
Rot. Bonds8

About (3R,5S,9aS)-5-methyl-3-nonyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine

(3R,5S,9aS)-5-methyl-3-nonyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine (PubChem CID 101108976) has the molecular formula C19H37N and a molecular weight of 279.51 g/mol. Its IUPAC name is (3R,5S,9aS)-5-methyl-3-nonyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine.

Molecular Properties

Compound Name(3R,5S,9aS)-5-methyl-3-nonyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine
PubChem CID101108976
Molecular FormulaC19H37N
Molecular Weight279.51 g/mol
Exact Mass279.29
IUPAC Name(3R,5S,9aS)-5-methyl-3-nonyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine
SMILESCCCCCCCCC[C@@H]1CC[C@@H]2CCCC[C@H](C)N12
InChIInChI=1S/C19H37N/c1-3-4-5-6-7-8-9-13-18-15-16-19-14-11-10-12-17(2)20(18)19/h17-19H,3-16H2,1-2H3/t17-,18+,19-/m0/s1
InChIKeyDQLBFLCLHKVGLT-OTWHNJEPSA-N
XLogP5.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.51
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R,5S,9aS)-5-methyl-3-nonyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine with MolForge

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Related Compounds

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3-pentyl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 67906511
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CID 12049952
3-[(3R,8aR)-3-butyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]propan-1-ol
CID 134827947
3-butyl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 579931
1-(3-butyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl)propan-1-one
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CID 159279911
2-[(1S,3aS,5aS,6R,9aR)-6-pentyl-1,2,3,3a,4,5,5a,6,7,8,9,9a-dodecahydropyrrolo[1,2-a]quinolin-1-yl]ethanol
CID 101487400
(3R,5R,8aS)-3-butyl-5-(2-ethyl-1,3-dioxolan-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 11022346
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Frequently Asked Questions

What is the IUPAC name of (3R,5S,9aS)-5-methyl-3-nonyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine?
The IUPAC name of (3R,5S,9aS)-5-methyl-3-nonyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine (CID 101108976) is (3R,5S,9aS)-5-methyl-3-nonyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine.
What is the SMILES notation for (3R,5S,9aS)-5-methyl-3-nonyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine?
The canonical SMILES for (3R,5S,9aS)-5-methyl-3-nonyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine is CCCCCCCCC[C@@H]1CC[C@@H]2CCCC[C@H](C)N12.
What is the InChIKey of (3R,5S,9aS)-5-methyl-3-nonyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine?
The InChIKey is DQLBFLCLHKVGLT-OTWHNJEPSA-N. The full InChI is InChI=1S/C19H37N/c1-3-4-5-6-7-8-9-13-18-15-16-19-14-11-10-12-17(2)20(18)19/h17-19H,3-16H2,1-2H3/t17-,18+,19-/m0/s1.
What are the key properties of (3R,5S,9aS)-5-methyl-3-nonyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine?
(3R,5S,9aS)-5-methyl-3-nonyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine has a molecular weight of 279.51 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,9aS)-5-methyl-3-nonyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine is sourced from PubChem (CID 101108976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).