(5S,9aR)-5-hex-1-ynyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine

C15H25N — CID 101105437

IUPAC(5S,9aR)-5-hex-1-ynyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine
SMILESCCCCC#C[C@@H]1CCCC[C@@H]2CCCN21
InChIInChI=1S/C15H25N/c1-2-3-4-5-9-14-10-6-7-11-15-12-8-13-16(14)15/h14-15H,2-4,6-8,10-13H2,1H3/t14-,15-/m1/s1
InChIKeyFAJZSNYVBAAXIO-HUUCEWRRSA-N
MW219.37 g/mol
LogP3.59
Rot. Bonds2

About (5S,9aR)-5-hex-1-ynyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine

(5S,9aR)-5-hex-1-ynyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine (PubChem CID 101105437) has the molecular formula C15H25N and a molecular weight of 219.37 g/mol. Its IUPAC name is (5S,9aR)-5-hex-1-ynyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine.

Molecular Properties

Compound Name(5S,9aR)-5-hex-1-ynyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine
PubChem CID101105437
Molecular FormulaC15H25N
Molecular Weight219.37 g/mol
Exact Mass219.20
IUPAC Name(5S,9aR)-5-hex-1-ynyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine
SMILESCCCCC#C[C@@H]1CCCC[C@@H]2CCCN21
InChIInChI=1S/C15H25N/c1-2-3-4-5-9-14-10-6-7-11-15-12-8-13-16(14)15/h14-15H,2-4,6-8,10-13H2,1H3/t14-,15-/m1/s1
InChIKeyFAJZSNYVBAAXIO-HUUCEWRRSA-N
XLogP3.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.37
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-hept-1-ynyl-1-methylazepane
CID 15627450
3-butyl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 579931
3-heptyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 10536398
3-pentyl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 67906511
dodec-1-ynylcycloheptane
CID 11579803
2-but-1-ynyl-1-methylpyrrolidine
CID 77405120
(2S)-1-cyclopentyl-2-propylpiperidine
CID 170635716
cis-(1R,2S)-1-hex-1-ynyl-2-propoxycyclohexane
CID 15441434
(5R,9aR)-5-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine
CID 15656831
(3S)-3-ethynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 18396254
2-methylnon-2-en-4-yn-3-ylcyclohexane
CID 102381380
2-[(1R,2R)-2-hex-1-ynylcyclohexyl]isoindole-1,3-dione
CID 10733693

Frequently Asked Questions

What is the IUPAC name of (5S,9aR)-5-hex-1-ynyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine?
The IUPAC name of (5S,9aR)-5-hex-1-ynyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine (CID 101105437) is (5S,9aR)-5-hex-1-ynyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine.
What is the SMILES notation for (5S,9aR)-5-hex-1-ynyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine?
The canonical SMILES for (5S,9aR)-5-hex-1-ynyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine is CCCCC#C[C@@H]1CCCC[C@@H]2CCCN21.
What is the InChIKey of (5S,9aR)-5-hex-1-ynyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine?
The InChIKey is FAJZSNYVBAAXIO-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H25N/c1-2-3-4-5-9-14-10-6-7-11-15-12-8-13-16(14)15/h14-15H,2-4,6-8,10-13H2,1H3/t14-,15-/m1/s1.
What are the key properties of (5S,9aR)-5-hex-1-ynyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine?
(5S,9aR)-5-hex-1-ynyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine has a molecular weight of 219.37 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9aR)-5-hex-1-ynyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine is sourced from PubChem (CID 101105437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).