(6Z,9Z,10aS)-7-hexyl-9-methyl-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-5-one

C17H27NO — CID 135055210

IUPAC(6Z,9Z,10aS)-7-hexyl-9-methyl-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-5-one
SMILESCCCCCC/C1=C/C(=O)N2CCC[C@H]2/C=C(/C)C1
InChIInChI=1S/C17H27NO/c1-3-4-5-6-8-15-11-14(2)12-16-9-7-10-18(16)17(19)13-15/h12-13,16H,3-11H2,1-2H3/b14-12-,15-13-/t16-/m0/s1
InChIKeyIROBQTKBPQXYKE-QLPDXPFNSA-N
MW261.41 g/mol
LogP4.22
Rot. Bonds5

About (6Z,9Z,10aS)-7-hexyl-9-methyl-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-5-one

(6Z,9Z,10aS)-7-hexyl-9-methyl-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-5-one (PubChem CID 135055210) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is (6Z,9Z,10aS)-7-hexyl-9-methyl-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-5-one.

Molecular Properties

Compound Name(6Z,9Z,10aS)-7-hexyl-9-methyl-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-5-one
PubChem CID135055210
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name(6Z,9Z,10aS)-7-hexyl-9-methyl-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-5-one
SMILESCCCCCC/C1=C/C(=O)N2CCC[C@H]2/C=C(/C)C1
InChIInChI=1S/C17H27NO/c1-3-4-5-6-8-15-11-14(2)12-16-9-7-10-18(16)17(19)13-15/h12-13,16H,3-11H2,1-2H3/b14-12-,15-13-/t16-/m0/s1
InChIKeyIROBQTKBPQXYKE-QLPDXPFNSA-N
XLogP4.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6Z,9Z,10aS)-7-hexyl-9-methyl-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The IUPAC name of (6Z,9Z,10aS)-7-hexyl-9-methyl-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-5-one (CID 135055210) is (6Z,9Z,10aS)-7-hexyl-9-methyl-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-5-one.
What is the SMILES notation for (6Z,9Z,10aS)-7-hexyl-9-methyl-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The canonical SMILES for (6Z,9Z,10aS)-7-hexyl-9-methyl-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-5-one is CCCCCC/C1=C/C(=O)N2CCC[C@H]2/C=C(/C)C1.
What is the InChIKey of (6Z,9Z,10aS)-7-hexyl-9-methyl-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The InChIKey is IROBQTKBPQXYKE-QLPDXPFNSA-N. The full InChI is InChI=1S/C17H27NO/c1-3-4-5-6-8-15-11-14(2)12-16-9-7-10-18(16)17(19)13-15/h12-13,16H,3-11H2,1-2H3/b14-12-,15-13-/t16-/m0/s1.
What are the key properties of (6Z,9Z,10aS)-7-hexyl-9-methyl-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-5-one?
(6Z,9Z,10aS)-7-hexyl-9-methyl-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-5-one has a molecular weight of 261.41 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9Z,10aS)-7-hexyl-9-methyl-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-5-one is sourced from PubChem (CID 135055210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).